Molecule SMILES: OC1CC2CC(O2)C=C1
Rotational constants A, B, C (GHz): 2.93983, 1.51137, 1.20536
Dipole moment mu (Debye): 2.6968
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1063.8053
Zero-point vibrational energy (Hartree): 0.161025
Internal energy at 0 K (Hartree): -423.005321
Internal energy at 298.15 K (Hartree): -422.997718
Enthalpy at 298.15 K (Hartree): -422.996774
Free energy at 298.15 K (Hartree): -423.037118
Heat capacity at 298.15 K (cal/mol K): 30.674
Atomization energy at 0 K (kcal/mol): -1848.6597117611
Atomization energy at 298.15 K (kcal/mol): -1860.7756555331
Atomization enthalpy at 298.15 K (kcal/mol): -1871.444563551
Atomization free energy at 298.15 K (kcal/mol): -1719.1016935851