Molecule SMILES: CC(=O)C1C=CCC1O
Rotational constants A, B, C (GHz): 2.36949, 1.54578, 1.14146
Dipole moment mu (Debye): 3.139
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1132.728
Zero-point vibrational energy (Hartree): 0.15875
Internal energy at 0 K (Hartree): -423.057714
Internal energy at 298.15 K (Hartree): -423.048899
Enthalpy at 298.15 K (Hartree): -423.047955
Free energy at 298.15 K (Hartree): -423.09162
Heat capacity at 298.15 K (cal/mol K): 33.06
Atomization energy at 0 K (kcal/mol): -1881.536790798
Atomization energy at 298.15 K (kcal/mol): -1892.892193662
Atomization enthalpy at 298.15 K (kcal/mol): -1903.56110168
Atomization free energy at 298.15 K (kcal/mol): -1753.302189103