from jarvis.db.figshare import data
d = data('qm9_std_jctc')

{'mu': -1.77790756800166,
 'alpha': -7.59467417670514,
 'HOMO': -6.71425764235072,
 'LUMO': 2.24686567442436,
 'gap': 5.35591684810335,
 'R2': -4.11464477806684,
 'ZPVE': -3.14893653207103,
 'U0': 5.70989371834825,
 'U': 5.69336539320842,
 'H': 5.68508295617329,
 'G': 5.75764468354196,
 'Cv': -6.18353212813309,
 'omega1': -1.3203823354756,
 'SMILES': 'C',
 'SMILES_relaxed': 'C',
 'id': '000001',
 'atoms': {'lattice_mat': [[60, 0, 0], [0, 60, 0], [0, 0, 60]],
  'coords': [[0.4999998496686667, 0.5000001250963333, 0.4999999923633333],
   [0.5002473255336667, 0.481802867173, 0.4998995777733333],
   [0.5170736659886667, 0.5062992418296667, 0.4998712520133333],
   [0.49119790078366665, 0.5060288326963334, 0.48525591384666666],
   [0.4914812580253333, 0.5058689332046666, 0.5149732640033333]],
  'elements': ['C', 'H', 'H', 'H', 'H'],
  'abc': [60.0, 60.0, 60.0],
  'angles': [90.0, 90.0, 90.0],
  'cartesian': False,
  'props': ['', '', '', '', '']}}

5
gdb 1	157.7118	157.70997	157.70699	0.	13.21	-0.3877	0.1171	0.5048	35.3641	0.044749	-40.47893	-40.476062	-40.475117	-40.498597	6.469	
C	-0.0126981359	 1.0858041578	 0.0080009958	-0.535689
H	 0.002150416	-0.0060313176	 0.0019761204	 0.133921
H	 1.0117308433	 1.4637511618	 0.0002765748	 0.133922
H	-0.540815069	 1.4475266138	-0.8766437152	 0.133923
H	-0.5238136345	 1.4379326443	 0.9063972942	 0.133923
1341.307	1341.3284	1341.365	1562.6731	1562.7453	3038.3205	3151.6034	3151.6788	3151.7078
C	C	
InChI=1S/CH4/h1H4	InChI=1S/CH4/h1H4

Line       Content
----       -------
1          Number of atoms na
2          Properties 1-17 (see below)
3,...,na+2 Element type, coordinate (x,y,z) (Angstrom), and Mulliken partial charge (e) of atom
na+3       Frequencies (3na-5 or 3na-6)
na+4       SMILES from GDB9 and for relaxed geometry
na+5       InChI for GDB9 and for relaxed geometry

The properties stored in the second line of each file:

I.  Property  Unit         Description
--  --------  -----------  --------------
 1  tag       -            "gdb9"; string constant to ease extraction via grep
 2  index     -            Consecutive, 1-based integer identifier of molecule
 3  A         GHz          Rotational constant A
 4  B         GHz          Rotational constant B
 5  C         GHz          Rotational constant C
 6  mu        Debye        Dipole moment
 7  alpha     Bohr^3       Isotropic polarizability
 8  homo      Hartree      Energy of Highest occupied molecular orbital (HOMO)
 9  lumo      Hartree      Energy of Lowest occupied molecular orbital (LUMO)
10  gap       Hartree      Gap, difference between LUMO and HOMO
11  r2        Bohr^2       Electronic spatial extent
12  zpve      Hartree      Zero point vibrational energy
13  U0        Hartree      Internal energy at 0 K
14  U         Hartree      Internal energy at 298.15 K
15  H         Hartree      Enthalpy at 298.15 K
16  G         Hartree      Free energy at 298.15 K
17  Cv        cal/(mol K)  Heat capacity at 298.15 K

I. = Property index (properties are given in this order)
For the 6095 isomers, properties 12-16 were calculated at the G4MP2 level of theory.
All other calculations were done at the DFT/B3LYP/6-31G(2df,p) level of theory.