Molecule SMILES: OCC(=O)C1OC1C=O
Rotational constants A, B, C (GHz): 3.1183, 0.93736, 0.83046
Dipole moment mu (Debye): 2.845
Isotropic polarizability alpha (Bohr^3): 64.42
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0723
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1365.2625
Zero-point vibrational energy (Hartree): 0.108736
Internal energy at 0 K (Hartree): -494.884759
Internal energy at 298.15 K (Hartree): -494.875671
Enthalpy at 298.15 K (Hartree): -494.874727
Free energy at 298.15 K (Hartree): -494.919953
Heat capacity at 298.15 K (cal/mol K): 31.31
Atomization energy at 0 K (kcal/mol): -1500.3395060051
Atomization energy at 298.15 K (kcal/mol): -1507.968132918
Atomization enthalpy at 298.15 K (kcal/mol): -1516.265056916
Atomization free energy at 298.15 K (kcal/mol): -1399.143012102