Molecule SMILES: CC(=O)OCC(O)C=O
Rotational constants A, B, C (GHz): 3.60035, 0.76951, 0.68374
Dipole moment mu (Debye): 2.9334
Isotropic polarizability alpha (Bohr^3): 66.42
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1612.3317
Zero-point vibrational energy (Hartree): 0.132007
Internal energy at 0 K (Hartree): -496.140806
Internal energy at 298.15 K (Hartree): -496.130677
Enthalpy at 298.15 K (Hartree): -496.129733
Free energy at 298.15 K (Hartree): -496.177896
Heat capacity at 298.15 K (cal/mol K): 34.1
Atomization energy at 0 K (kcal/mol): -1660.6686830141
Atomization energy at 298.15 K (kcal/mol): -1669.421178546
Atomization enthalpy at 298.15 K (kcal/mol): -1678.904094554
Atomization free energy at 298.15 K (kcal/mol): -1547.290984403