Molecule SMILES: Cc1cc(=O)nc([nH]1)O
Rotational constants A, B, C (GHz): 2.01299, 1.83547, 0.96585
Dipole moment mu (Debye): 6.614
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1149.1924
Zero-point vibrational energy (Hartree): 0.113958
Internal energy at 0 K (Hartree): -454.029463
Internal energy at 298.15 K (Hartree): -454.021544
Enthalpy at 298.15 K (Hartree): -454.0206
Free energy at 298.15 K (Hartree): -454.061973
Heat capacity at 298.15 K (cal/mol K): 29.73
Atomization energy at 0 K (kcal/mol): -1566.9433112651
Atomization energy at 298.15 K (kcal/mol): -1575.305496199
Atomization enthalpy at 298.15 K (kcal/mol): -1583.6024201971
Atomization free energy at 298.15 K (kcal/mol): -1463.9584167121