Molecule SMILES: OCC(=O)C(=O)C1CO1
Rotational constants A, B, C (GHz): 4.43643, 0.8711, 0.76871
Dipole moment mu (Debye): 2.1247
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.1092
HOMO-LUMO gap (Hartree): 0.1534
Electronic spatial extent r2 (Bohr^2): 1418.4909
Zero-point vibrational energy (Hartree): 0.109167
Internal energy at 0 K (Hartree): -494.886041
Internal energy at 298.15 K (Hartree): -494.876842
Enthalpy at 298.15 K (Hartree): -494.875898
Free energy at 298.15 K (Hartree): -494.921568
Heat capacity at 298.15 K (cal/mol K): 31.317
Atomization energy at 0 K (kcal/mol): -1501.1439725431
Atomization energy at 298.15 K (kcal/mol): -1508.702945957
Atomization enthalpy at 298.15 K (kcal/mol): -1516.999869955
Atomization free energy at 298.15 K (kcal/mol): -1400.1564391371