Molecule SMILES: CC(O)COC=O
Rotational constants A, B, C (GHz): 6.60578, 1.40165, 1.2301
Dipole moment mu (Debye): 5.3405
Isotropic polarizability alpha (Bohr^3): 55.11
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 945.3283
Zero-point vibrational energy (Hartree): 0.122847
Internal energy at 0 K (Hartree): -382.810709
Internal energy at 298.15 K (Hartree): -382.802647
Enthalpy at 298.15 K (Hartree): -382.801703
Free energy at 298.15 K (Hartree): -382.843261
Heat capacity at 298.15 K (cal/mol K): 27.823
Atomization energy at 0 K (kcal/mol): -1397.9017993
Atomization energy at 298.15 K (kcal/mol): -1406.173622938
Atomization enthalpy at 298.15 K (kcal/mol): -1414.471801954
Atomization free energy at 298.15 K (kcal/mol): -1300.186725329