Molecule SMILES: O=C1CC2CC2O1
Rotational constants A, B, C (GHz): 6.12345, 2.52555, 2.07123
Dipole moment mu (Debye): 4.1716
Isotropic polarizability alpha (Bohr^3): 52.89
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 621.8816
Zero-point vibrational energy (Hartree): 0.103223
Internal energy at 0 K (Hartree): -344.483775
Internal energy at 298.15 K (Hartree): -344.478315
Enthalpy at 298.15 K (Hartree): -344.47737
Free energy at 298.15 K (Hartree): -344.513008
Heat capacity at 298.15 K (cal/mol K): 20.989
Atomization energy at 0 K (kcal/mol): -1329.766244571
Atomization energy at 298.15 K (kcal/mol): -1337.8943686481
Atomization enthalpy at 298.15 K (kcal/mol): -1345.005928145
Atomization free energy at 298.15 K (kcal/mol): -1243.5954536731