Molecule SMILES: OC1CC2CC(O2)C1=O
Rotational constants A, B, C (GHz): 2.71986, 1.72459, 1.28721
Dipole moment mu (Debye): 3.4282
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 985.5272
Zero-point vibrational energy (Hartree): 0.137291
Internal energy at 0 K (Hartree): -458.962729
Internal energy at 298.15 K (Hartree): -458.955453
Enthalpy at 298.15 K (Hartree): -458.954509
Free energy at 298.15 K (Hartree): -458.994351
Heat capacity at 298.15 K (cal/mol K): 28.871
Atomization energy at 0 K (kcal/mol): -1685.5996155841
Atomization energy at 298.15 K (kcal/mol): -1696.1430218021
Atomization enthalpy at 298.15 K (kcal/mol): -1705.62593781
Atomization free energy at 298.15 K (kcal/mol): -1569.046721433