Molecule SMILES: CCOC(=O)C(=O)CO
Rotational constants A, B, C (GHz): 4.28829, 0.80503, 0.72422
Dipole moment mu (Debye): 3.0742
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0834
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 1563.5044
Zero-point vibrational energy (Hartree): 0.132555
Internal energy at 0 K (Hartree): -496.138198
Internal energy at 298.15 K (Hartree): -496.128141
Enthalpy at 298.15 K (Hartree): -496.127197
Free energy at 298.15 K (Hartree): -496.174666
Heat capacity at 298.15 K (cal/mol K): 34.238
Atomization energy at 0 K (kcal/mol): -1659.0321395421
Atomization energy at 298.15 K (kcal/mol): -1667.829815722
Atomization enthalpy at 298.15 K (kcal/mol): -1677.31273173
Atomization free energy at 298.15 K (kcal/mol): -1545.264130333