Molecule SMILES: CC(=O)OCC(=O)OC
Rotational constants A, B, C (GHz): 4.20492, 0.84582, 0.83017
Dipole moment mu (Debye): 1.8687
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1457.3523
Zero-point vibrational energy (Hartree): 0.132603
Internal energy at 0 K (Hartree): -496.167228
Internal energy at 298.15 K (Hartree): -496.156986
Enthalpy at 298.15 K (Hartree): -496.156042
Free energy at 298.15 K (Hartree): -496.204375
Heat capacity at 298.15 K (cal/mol K): 33.794
Atomization energy at 0 K (kcal/mol): -1677.2487258121
Atomization energy at 298.15 K (kcal/mol): -1685.930312827
Atomization enthalpy at 298.15 K (kcal/mol): -1695.413228835
Atomization free energy at 298.15 K (kcal/mol): -1563.9067952141