Molecule SMILES: CC1C2OCC2C1=O
Rotational constants A, B, C (GHz): 2.89594, 2.31812, 1.5961
Dipole moment mu (Debye): 2.0372
Isotropic polarizability alpha (Bohr^3): 64.47
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 831.3588
Zero-point vibrational energy (Hartree): 0.130011
Internal energy at 0 K (Hartree): -383.723029
Internal energy at 298.15 K (Hartree): -383.715732
Enthalpy at 298.15 K (Hartree): -383.714787
Free energy at 298.15 K (Hartree): -383.754768
Heat capacity at 298.15 K (cal/mol K): 26.852
Atomization energy at 0 K (kcal/mol): -1575.7096119951
Atomization energy at 298.15 K (kcal/mol): -1585.35128778
Atomization enthalpy at 298.15 K (kcal/mol): -1594.241207783
Atomization free energy at 298.15 K (kcal/mol): -1468.613278474