Molecule SMILES: OC1CC(=O)C=CC1O
Rotational constants A, B, C (GHz): 3.01421, 1.3467, 1.09529
Dipole moment mu (Debye): 2.2838
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1102.5627
Zero-point vibrational energy (Hartree): 0.136063
Internal energy at 0 K (Hartree): -458.991293
Internal energy at 298.15 K (Hartree): -458.983011
Enthalpy at 298.15 K (Hartree): -458.982067
Free energy at 298.15 K (Hartree): -459.024064
Heat capacity at 298.15 K (cal/mol K): 31.706
Atomization energy at 0 K (kcal/mol): -1703.5237826601
Atomization energy at 298.15 K (kcal/mol): -1713.435914824
Atomization enthalpy at 298.15 K (kcal/mol): -1722.918830832
Atomization free energy at 298.15 K (kcal/mol): -1587.69189635