Molecule SMILES: c1cc(cc(c1)O)CO
Rotational constants A, B, C (GHz): 2.77004, 1.23768, 0.87345
Dipole moment mu (Debye): 0.7114
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1276.6018
Zero-point vibrational energy (Hartree): 0.137398
Internal energy at 0 K (Hartree): -421.890703
Internal energy at 298.15 K (Hartree): -421.882595
Enthalpy at 298.15 K (Hartree): -421.881651
Free energy at 298.15 K (Hartree): -421.92365
Heat capacity at 298.15 K (cal/mol K): 31.16
Atomization energy at 0 K (kcal/mol): -1777.078505113
Atomization energy at 298.15 K (kcal/mol): -1787.1004513521
Atomization enthalpy at 298.15 K (kcal/mol): -1796.58336736
Atomization free energy at 298.15 K (kcal/mol): -1661.613084059