Molecule SMILES: C1CC1C(=O)OCC=O
Rotational constants A, B, C (GHz): 5.53941, 0.69581, 0.68199
Dipole moment mu (Debye): 3.2274
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1646.9774
Zero-point vibrational energy (Hartree): 0.133441
Internal energy at 0 K (Hartree): -458.990441
Internal energy at 298.15 K (Hartree): -458.981134
Enthalpy at 298.15 K (Hartree): -458.98019
Free energy at 298.15 K (Hartree): -459.02729
Heat capacity at 298.15 K (cal/mol K): 31.842
Atomization energy at 0 K (kcal/mol): -1702.989144992
Atomization energy at 298.15 K (kcal/mol): -1712.258080431
Atomization enthalpy at 298.15 K (kcal/mol): -1721.740996439
Atomization free energy at 298.15 K (kcal/mol): -1589.716240384