Molecule SMILES: C1C=CC=CC(=C1)CO
Rotational constants A, B, C (GHz): 3.21338, 1.17825, 0.92968
Dipole moment mu (Debye): 1.3764
Isotropic polarizability alpha (Bohr^3): 87.33
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1273.5313
Zero-point vibrational energy (Hartree): 0.160365
Internal energy at 0 K (Hartree): -385.902509
Internal energy at 298.15 K (Hartree): -385.89404
Enthalpy at 298.15 K (Hartree): -385.893096
Free energy at 298.15 K (Hartree): -385.935573
Heat capacity at 298.15 K (cal/mol K): 32.412
Atomization energy at 0 K (kcal/mol): -1920.8201092161
Atomization energy at 298.15 K (kcal/mol): -1932.393257703
Atomization enthalpy at 298.15 K (kcal/mol): -1943.062165721
Atomization free energy at 298.15 K (kcal/mol): -1792.3131686151