Molecule SMILES: Cc1cc(=O)[nH]nc1O
Rotational constants A, B, C (GHz): 3.1022, 1.40654, 0.97354
Dipole moment mu (Debye): 3.5395
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 1135.5999
Zero-point vibrational energy (Hartree): 0.113877
Internal energy at 0 K (Hartree): -454.000372
Internal energy at 298.15 K (Hartree): -453.992557
Enthalpy at 298.15 K (Hartree): -453.991612
Free energy at 298.15 K (Hartree): -454.032611
Heat capacity at 298.15 K (cal/mol K): 29.707
Atomization energy at 0 K (kcal/mol): -1548.6884469461
Atomization energy at 298.15 K (kcal/mol): -1557.115892816
Atomization enthalpy at 298.15 K (kcal/mol): -1565.412189305
Atomization free energy at 298.15 K (kcal/mol): -1445.533497454