Molecule SMILES: C(CO)COC=O
Rotational constants A, B, C (GHz): 10.97899, 0.8812, 0.85421
Dipole moment mu (Debye): 5.1011
Isotropic polarizability alpha (Bohr^3): 55.52
HOMO energy (Hartree): -0.2783
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1267.3873
Zero-point vibrational energy (Hartree): 0.123202
Internal energy at 0 K (Hartree): -382.803358
Internal energy at 298.15 K (Hartree): -382.795011
Enthalpy at 298.15 K (Hartree): -382.794067
Free energy at 298.15 K (Hartree): -382.837443
Heat capacity at 298.15 K (cal/mol K): 27.209
Atomization energy at 0 K (kcal/mol): -1393.2889806411
Atomization energy at 298.15 K (kcal/mol): -1401.381964214
Atomization enthalpy at 298.15 K (kcal/mol): -1409.68014323
Atomization free energy at 298.15 K (kcal/mol): -1296.5358779671