Molecule SMILES: c1ccc(c(c1)O)O
Rotational constants A, B, C (GHz): 3.40431, 2.2483, 1.35405
Dipole moment mu (Debye): 2.339
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2064
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 845.2532
Zero-point vibrational energy (Hartree): 0.108805
Internal energy at 0 K (Hartree): -382.610925
Internal energy at 298.15 K (Hartree): -382.604211
Enthalpy at 298.15 K (Hartree): -382.603267
Free energy at 298.15 K (Hartree): -382.641387
Heat capacity at 298.15 K (cal/mol K): 26.49
Atomization energy at 0 K (kcal/mol): -1505.7059629731
Atomization energy at 298.15 K (kcal/mol): -1513.9363710171
Atomization enthalpy at 298.15 K (kcal/mol): -1521.640926519
Atomization free energy at 298.15 K (kcal/mol): -1411.1792622311