Molecule SMILES: Cc1ccc(cc1)O
Rotational constants A, B, C (GHz): 5.52214, 1.45721, 1.16126
Dipole moment mu (Debye): 1.2208
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1006.0973
Zero-point vibrational energy (Hartree): 0.131721
Internal energy at 0 K (Hartree): -346.680854
Internal energy at 298.15 K (Hartree): -346.673486
Enthalpy at 298.15 K (Hartree): -346.672541
Free energy at 298.15 K (Hartree): -346.712888
Heat capacity at 298.15 K (cal/mol K): 27.93
Atomization energy at 0 K (kcal/mol): -1685.9202726831
Atomization energy at 298.15 K (kcal/mol): -1695.5180228381
Atomization enthalpy at 298.15 K (kcal/mol): -1704.407942841
Atomization free energy at 298.15 K (kcal/mol): -1579.2650779891