Molecule SMILES: CC1OC(=O)C2COC12
Rotational constants A, B, C (GHz): 2.37705, 1.87378, 1.22322
Dipole moment mu (Debye): 3.4664
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1019.8915
Zero-point vibrational energy (Hartree): 0.13689
Internal energy at 0 K (Hartree): -458.992239
Internal energy at 298.15 K (Hartree): -458.984593
Enthalpy at 298.15 K (Hartree): -458.983649
Free energy at 298.15 K (Hartree): -459.02467
Heat capacity at 298.15 K (cal/mol K): 28.694
Atomization energy at 0 K (kcal/mol): -1704.1174061741
Atomization energy at 298.15 K (kcal/mol): -1714.428634062
Atomization enthalpy at 298.15 K (kcal/mol): -1723.91155007
Atomization free energy at 298.15 K (kcal/mol): -1588.0721668041