Molecule SMILES: CC(CO)C(CO)C=O
Rotational constants A, B, C (GHz): 2.27342, 1.03847, 0.75194
Dipole moment mu (Debye): 2.7405
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1506.2881
Zero-point vibrational energy (Hartree): 0.178935
Internal energy at 0 K (Hartree): -461.357633
Internal energy at 298.15 K (Hartree): -461.346475
Enthalpy at 298.15 K (Hartree): -461.345531
Free energy at 298.15 K (Hartree): -461.394585
Heat capacity at 298.15 K (cal/mol K): 39.017
Atomization energy at 0 K (kcal/mol): -1932.7201898921
Atomization energy at 298.15 K (kcal/mol): -1944.381817148
Atomization enthalpy at 298.15 K (kcal/mol): -1956.236717176
Atomization free energy at 298.15 K (kcal/mol): -1792.7699951671