Molecule SMILES: OC1CC(C=O)=CC1O
Rotational constants A, B, C (GHz): 3.40829, 1.06908, 0.90799
Dipole moment mu (Debye): 2.1072
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1262.6067
Zero-point vibrational energy (Hartree): 0.135046
Internal energy at 0 K (Hartree): -458.980971
Internal energy at 298.15 K (Hartree): -458.97225
Enthalpy at 298.15 K (Hartree): -458.971306
Free energy at 298.15 K (Hartree): -459.014533
Heat capacity at 298.15 K (cal/mol K): 32.169
Atomization energy at 0 K (kcal/mol): -1697.0466347621
Atomization energy at 298.15 K (kcal/mol): -1706.683290475
Atomization enthalpy at 298.15 K (kcal/mol): -1716.166206483
Atomization free energy at 298.15 K (kcal/mol): -1581.711108071