Molecule SMILES: CC1C2OC2C1=O
Rotational constants A, B, C (GHz): 3.54417, 3.32827, 2.05449
Dipole moment mu (Debye): 2.772
Isotropic polarizability alpha (Bohr^3): 53.85
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 638.0078
Zero-point vibrational energy (Hartree): 0.10061
Internal energy at 0 K (Hartree): -344.426408
Internal energy at 298.15 K (Hartree): -344.420094
Enthalpy at 298.15 K (Hartree): -344.419149
Free energy at 298.15 K (Hartree): -344.45654
Heat capacity at 298.15 K (cal/mol K): 23.012
Atomization energy at 0 K (kcal/mol): -1293.767935768
Atomization energy at 298.15 K (kcal/mol): -1301.360167159
Atomization enthalpy at 298.15 K (kcal/mol): -1308.471726656
Atomization free energy at 298.15 K (kcal/mol): -1208.161275461