Molecule SMILES: CC1(O)COC(=O)C1
Rotational constants A, B, C (GHz): 3.88531, 1.55488, 1.46531
Dipole moment mu (Debye): 4.5536
Isotropic polarizability alpha (Bohr^3): 60.27
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 903.4955
Zero-point vibrational energy (Hartree): 0.129806
Internal energy at 0 K (Hartree): -420.925833
Internal energy at 298.15 K (Hartree): -420.91813
Enthalpy at 298.15 K (Hartree): -420.917185
Free energy at 298.15 K (Hartree): -420.957659
Heat capacity at 298.15 K (cal/mol K): 29.022
Atomization energy at 0 K (kcal/mol): -1566.2950944681
Atomization energy at 298.15 K (kcal/mol): -1575.68137409
Atomization enthalpy at 298.15 K (kcal/mol): -1584.571294093
Atomization free energy at 298.15 K (kcal/mol): -1458.997330558