Molecule SMILES: OC1C=CC(O)C1O
Rotational constants A, B, C (GHz): 2.58314, 2.48159, 1.75423
Dipole moment mu (Debye): 1.4302
Isotropic polarizability alpha (Bohr^3): 60.69
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 794.2801
Zero-point vibrational energy (Hartree): 0.131971
Internal energy at 0 K (Hartree): -420.877636
Internal energy at 298.15 K (Hartree): -420.870516
Enthalpy at 298.15 K (Hartree): -420.869572
Free energy at 298.15 K (Hartree): -420.908719
Heat capacity at 298.15 K (cal/mol K): 28.075
Atomization energy at 0 K (kcal/mol): -1536.0510431951
Atomization energy at 298.15 K (kcal/mol): -1545.8031605641
Atomization enthalpy at 298.15 K (kcal/mol): -1554.693708076
Atomization free energy at 298.15 K (kcal/mol): -1428.2870400981