Molecule SMILES: Cc1cc([nH]c1)C=O
Rotational constants A, B, C (GHz): 6.99473, 1.24763, 1.06577
Dipole moment mu (Debye): 2.9414
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.1812
Electronic spatial extent r2 (Bohr^2): 1065.9241
Zero-point vibrational energy (Hartree): 0.119835
Internal energy at 0 K (Hartree): -362.727977
Internal energy at 298.15 K (Hartree): -362.72048
Enthalpy at 298.15 K (Hartree): -362.719536
Free energy at 298.15 K (Hartree): -362.760126
Heat capacity at 298.15 K (cal/mol K): 27.012
Atomization energy at 0 K (kcal/mol): -1566.886207946
Atomization energy at 298.15 K (kcal/mol): -1575.5138291871
Atomization enthalpy at 298.15 K (kcal/mol): -1583.811380694
Atomization free energy at 298.15 K (kcal/mol): -1466.680550754