Molecule SMILES: Cc1cc(=O)[nH]cc1O
Rotational constants A, B, C (GHz): 3.09067, 1.35667, 0.94829
Dipole moment mu (Debye): 4.7868
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.1976
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 1173.5275
Zero-point vibrational energy (Hartree): 0.125101
Internal energy at 0 K (Hartree): -437.959437
Internal energy at 298.15 K (Hartree): -437.951257
Enthalpy at 298.15 K (Hartree): -437.950313
Free energy at 298.15 K (Hartree): -437.991918
Heat capacity at 298.15 K (cal/mol K): 31.24
Atomization energy at 0 K (kcal/mol): -1671.605537375
Atomization energy at 298.15 K (kcal/mol): -1680.693122713
Atomization enthalpy at 298.15 K (kcal/mol): -1689.583042716
Atomization free energy at 298.15 K (kcal/mol): -1562.225071094