Molecule SMILES: Cc1cc(nc(=O)[nH]1)O
Rotational constants A, B, C (GHz): 2.05246, 1.81248, 0.96832
Dipole moment mu (Debye): 5.1104
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.1964
Electronic spatial extent r2 (Bohr^2): 1146.8485
Zero-point vibrational energy (Hartree): 0.114328
Internal energy at 0 K (Hartree): -454.042498
Internal energy at 298.15 K (Hartree): -454.034722
Enthalpy at 298.15 K (Hartree): -454.033778
Free energy at 298.15 K (Hartree): -454.074969
Heat capacity at 298.15 K (cal/mol K): 29.218
Atomization energy at 0 K (kcal/mol): -1575.1228910801
Atomization energy at 298.15 K (kcal/mol): -1583.574809801
Atomization enthalpy at 298.15 K (kcal/mol): -1591.871733799
Atomization free energy at 298.15 K (kcal/mol): -1472.1135236761