Molecule SMILES: OC(COC=O)C1CC1
Rotational constants A, B, C (GHz): 4.849, 0.74161, 0.70453
Dipole moment mu (Debye): 5.1973
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1603.4802
Zero-point vibrational energy (Hartree): 0.157521
Internal energy at 0 K (Hartree): -460.162788
Internal energy at 298.15 K (Hartree): -460.153243
Enthalpy at 298.15 K (Hartree): -460.152298
Free energy at 298.15 K (Hartree): -460.198154
Heat capacity at 298.15 K (cal/mol K): 34.209
Atomization energy at 0 K (kcal/mol): -1810.795818701
Atomization energy at 298.15 K (kcal/mol): -1821.692512486
Atomization enthalpy at 298.15 K (kcal/mol): -1832.360792995
Atomization free energy at 298.15 K (kcal/mol): -1683.221356474