Molecule SMILES: OC1CC2(COC2=O)C1
Rotational constants A, B, C (GHz): 3.5649, 1.08342, 0.96362
Dipole moment mu (Debye): 4.9057
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1221.599
Zero-point vibrational energy (Hartree): 0.135735
Internal energy at 0 K (Hartree): -458.971348
Internal energy at 298.15 K (Hartree): -458.963173
Enthalpy at 298.15 K (Hartree): -458.962229
Free energy at 298.15 K (Hartree): -459.004479
Heat capacity at 298.15 K (cal/mol K): 30.475
Atomization energy at 0 K (kcal/mol): -1691.0081156551
Atomization energy at 298.15 K (kcal/mol): -1700.987391282
Atomization enthalpy at 298.15 K (kcal/mol): -1710.47030729
Atomization free energy at 298.15 K (kcal/mol): -1575.402132585