Molecule SMILES: OCC12C(O)C3C1OC23
Rotational constants A, B, C (GHz): 2.45698, 1.74368, 1.23886
Dipole moment mu (Debye): 3.9183
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1012.6221
Zero-point vibrational energy (Hartree): 0.134907
Internal energy at 0 K (Hartree): -458.852531
Internal energy at 298.15 K (Hartree): -458.844572
Enthalpy at 298.15 K (Hartree): -458.843627
Free energy at 298.15 K (Hartree): -458.884965
Heat capacity at 298.15 K (cal/mol K): 30.644
Atomization energy at 0 K (kcal/mol): -1616.4493788021
Atomization energy at 298.15 K (kcal/mol): -1626.5641963731
Atomization enthalpy at 298.15 K (kcal/mol): -1636.0464848721
Atomization free energy at 298.15 K (kcal/mol): -1500.406021959