Molecule SMILES: CC(=O)C1C2OCC12C
Rotational constants A, B, C (GHz): 2.68886, 1.3057, 1.13072
Dipole moment mu (Debye): 3.5832
Isotropic polarizability alpha (Bohr^3): 77.39
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1185.5592
Zero-point vibrational energy (Hartree): 0.156898
Internal energy at 0 K (Hartree): -423.004353
Internal energy at 298.15 K (Hartree): -422.995161
Enthalpy at 298.15 K (Hartree): -422.994217
Free energy at 298.15 K (Hartree): -423.038724
Heat capacity at 298.15 K (cal/mol K): 33.635
Atomization energy at 0 K (kcal/mol): -1848.052283049
Atomization energy at 298.15 K (kcal/mol): -1859.1711150201
Atomization enthalpy at 298.15 K (kcal/mol): -1869.840023038
Atomization free energy at 298.15 K (kcal/mol): -1720.1094730391