Molecule SMILES: CC(=O)C(O)COC=O
Rotational constants A, B, C (GHz): 4.06557, 0.80094, 0.70311
Dipole moment mu (Debye): 5.1904
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1540.8893
Zero-point vibrational energy (Hartree): 0.132192
Internal energy at 0 K (Hartree): -496.135973
Internal energy at 298.15 K (Hartree): -496.126028
Enthalpy at 298.15 K (Hartree): -496.125084
Free energy at 298.15 K (Hartree): -496.17207
Heat capacity at 298.15 K (cal/mol K): 34.065
Atomization energy at 0 K (kcal/mol): -1657.6359320171
Atomization energy at 298.15 K (kcal/mol): -1666.503889205
Atomization enthalpy at 298.15 K (kcal/mol): -1675.986805213
Atomization free energy at 298.15 K (kcal/mol): -1543.635116969