Molecule SMILES: c1cc(cc(c1)O)O
Rotational constants A, B, C (GHz): 3.77747, 1.82793, 1.23184
Dipole moment mu (Debye): 2.2764
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 909.1037
Zero-point vibrational energy (Hartree): 0.108801
Internal energy at 0 K (Hartree): -382.61021
Internal energy at 298.15 K (Hartree): -382.603564
Enthalpy at 298.15 K (Hartree): -382.60262
Free energy at 298.15 K (Hartree): -382.640636
Heat capacity at 298.15 K (cal/mol K): 26.49
Atomization energy at 0 K (kcal/mol): -1505.2572940381
Atomization energy at 298.15 K (kcal/mol): -1513.530372694
Atomization enthalpy at 298.15 K (kcal/mol): -1521.234928196
Atomization free energy at 298.15 K (kcal/mol): -1410.708002972