Molecule SMILES: COC1C=CC(O)C1C
Rotational constants A, B, C (GHz): 2.18742, 1.49616, 1.20871
Dipole moment mu (Debye): 2.495
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1163.8782
Zero-point vibrational energy (Hartree): 0.182039
Internal energy at 0 K (Hartree): -424.224658
Internal energy at 298.15 K (Hartree): -424.215183
Enthalpy at 298.15 K (Hartree): -424.214239
Free energy at 298.15 K (Hartree): -424.258884
Heat capacity at 298.15 K (cal/mol K): 35.46
Atomization energy at 0 K (kcal/mol): -1985.95303338
Atomization energy at 298.15 K (kcal/mol): -1998.6713857921
Atomization enthalpy at 298.15 K (kcal/mol): -2010.52628582
Atomization free energy at 298.15 K (kcal/mol): -1844.5482727931