Molecule SMILES: CC(C(O)CO)C(C)=O
Rotational constants A, B, C (GHz): 2.63069, 1.00586, 0.84405
Dipole moment mu (Debye): 4.1218
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 1439.1691
Zero-point vibrational energy (Hartree): 0.178952
Internal energy at 0 K (Hartree): -461.380056
Internal energy at 298.15 K (Hartree): -461.368986
Enthalpy at 298.15 K (Hartree): -461.368042
Free energy at 298.15 K (Hartree): -461.416497
Heat capacity at 298.15 K (cal/mol K): 39.415
Atomization energy at 0 K (kcal/mol): -1946.7908241991
Atomization energy at 298.15 K (kcal/mol): -1958.507672247
Atomization enthalpy at 298.15 K (kcal/mol): -1970.362572275
Atomization free energy at 298.15 K (kcal/mol): -1806.519972375