Molecule SMILES: CC1OCOC1C(C)=O
Rotational constants A, B, C (GHz): 2.33738, 1.55979, 1.19388
Dipole moment mu (Debye): 3.1966
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1115.7384
Zero-point vibrational energy (Hartree): 0.157355
Internal energy at 0 K (Hartree): -460.180768
Internal energy at 298.15 K (Hartree): -460.171318
Enthalpy at 298.15 K (Hartree): -460.170374
Free energy at 298.15 K (Hartree): -460.215619
Heat capacity at 298.15 K (cal/mol K): 33.44
Atomization energy at 0 K (kcal/mol): -1822.0784305211
Atomization energy at 298.15 K (kcal/mol): -1833.034737661
Atomization enthalpy at 298.15 K (kcal/mol): -1843.703645679
Atomization free energy at 298.15 K (kcal/mol): -1694.180801159