Molecule SMILES: c1cc([nH]c(=O)c1)O
Rotational constants A, B, C (GHz): 3.72368, 1.98142, 1.29326
Dipole moment mu (Debye): 5.2097
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 861.4221
Zero-point vibrational energy (Hartree): 0.097751
Internal energy at 0 K (Hartree): -398.676693
Internal energy at 298.15 K (Hartree): -398.670299
Enthalpy at 298.15 K (Hartree): -398.669355
Free energy at 298.15 K (Hartree): -398.707079
Heat capacity at 298.15 K (cal/mol K): 24.944
Atomization energy at 0 K (kcal/mol): -1398.3718035411
Atomization energy at 298.15 K (kcal/mol): -1405.913834212
Atomization enthalpy at 298.15 K (kcal/mol): -1413.025393709
Atomization free energy at 298.15 K (kcal/mol): -1310.1747860821