Molecule SMILES: c1cc(=O)[nH]cc1O
Rotational constants A, B, C (GHz): 5.64029, 1.54453, 1.2125
Dipole moment mu (Debye): 4.5832
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.1613
Electronic spatial extent r2 (Bohr^2): 905.932
Zero-point vibrational energy (Hartree): 0.097456
Internal energy at 0 K (Hartree): -398.663472
Internal energy at 298.15 K (Hartree): -398.656919
Enthalpy at 298.15 K (Hartree): -398.655975
Free energy at 298.15 K (Hartree): -398.693994
Heat capacity at 298.15 K (cal/mol K): 25.303
Atomization energy at 0 K (kcal/mol): -1390.075507052
Atomization energy at 298.15 K (kcal/mol): -1397.517763792
Atomization enthalpy at 298.15 K (kcal/mol): -1404.629323289
Atomization free energy at 298.15 K (kcal/mol): -1301.963830817