Molecule SMILES: Cc1c2c(c[nH]1)[nH]cn2
Rotational constants A, B, C (GHz): 3.33619, 1.64771, 1.11061
Dipole moment mu (Debye): 3.1975
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.1733
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1043.5836
Zero-point vibrational energy (Hartree): 0.127407
Internal energy at 0 K (Hartree): -396.979507
Internal energy at 298.15 K (Hartree): -396.971862
Enthalpy at 298.15 K (Hartree): -396.970918
Free energy at 298.15 K (Hartree): -397.011555
Heat capacity at 298.15 K (cal/mol K): 29.195
Atomization energy at 0 K (kcal/mol): -1660.000385929
Atomization energy at 298.15 K (kcal/mol): -1669.423688582
Atomization enthalpy at 298.15 K (kcal/mol): -1678.313608585
Atomization free energy at 298.15 K (kcal/mol): -1550.244041757