Molecule SMILES: CC(O)C(CO)CC=O
Rotational constants A, B, C (GHz): 2.35141, 0.9792, 0.83323
Dipole moment mu (Debye): 4.6008
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1453.2129
Zero-point vibrational energy (Hartree): 0.179327
Internal energy at 0 K (Hartree): -461.36567
Internal energy at 298.15 K (Hartree): -461.354876
Enthalpy at 298.15 K (Hartree): -461.353932
Free energy at 298.15 K (Hartree): -461.402301
Heat capacity at 298.15 K (cal/mol K): 38.486
Atomization energy at 0 K (kcal/mol): -1937.7634797251
Atomization energy at 298.15 K (kcal/mol): -1949.653520257
Atomization enthalpy at 298.15 K (kcal/mol): -1961.508420285
Atomization free energy at 298.15 K (kcal/mol): -1797.611854611