Molecule SMILES: OC1C=CC(=O)C1O
Rotational constants A, B, C (GHz): 2.96538, 2.33765, 1.49784
Dipole moment mu (Debye): 2.0002
Isotropic polarizability alpha (Bohr^3): 59.15
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 810.0676
Zero-point vibrational energy (Hartree): 0.107525
Internal energy at 0 K (Hartree): -419.698053
Internal energy at 298.15 K (Hartree): -419.691015
Enthalpy at 298.15 K (Hartree): -419.690071
Free energy at 298.15 K (Hartree): -419.729384
Heat capacity at 298.15 K (cal/mol K): 26.513
Atomization energy at 0 K (kcal/mol): -1423.7037143621
Atomization energy at 298.15 K (kcal/mol): -1431.730181981
Atomization enthalpy at 298.15 K (kcal/mol): -1439.434737483
Atomization free energy at 298.15 K (kcal/mol): -1329.4662952691