Molecule SMILES: CCOC(=O)C(=O)C
Rotational constants A, B, C (GHz): 4.34518, 1.22881, 1.04669
Dipole moment mu (Debye): 1.4705
Isotropic polarizability alpha (Bohr^3): 62.58
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1148.1054
Zero-point vibrational energy (Hartree): 0.127314
Internal energy at 0 K (Hartree): -420.927396
Internal energy at 298.15 K (Hartree): -420.918176
Enthalpy at 298.15 K (Hartree): -420.917232
Free energy at 298.15 K (Hartree): -420.962493
Heat capacity at 298.15 K (cal/mol K): 31.038
Atomization energy at 0 K (kcal/mol): -1567.2758910351
Atomization energy at 298.15 K (kcal/mol): -1575.710239504
Atomization enthalpy at 298.15 K (kcal/mol): -1584.600787016
Atomization free energy at 298.15 K (kcal/mol): -1462.0307090641