Molecule SMILES: CC(O)C(O)CC(C)=O
Rotational constants A, B, C (GHz): 2.96101, 0.84289, 0.77093
Dipole moment mu (Debye): 2.4995
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1586.1469
Zero-point vibrational energy (Hartree): 0.177968
Internal energy at 0 K (Hartree): -461.382937
Internal energy at 298.15 K (Hartree): -461.371716
Enthalpy at 298.15 K (Hartree): -461.370771
Free energy at 298.15 K (Hartree): -461.42021
Heat capacity at 298.15 K (cal/mol K): 39.87
Atomization energy at 0 K (kcal/mol): -1948.5986776281
Atomization energy at 298.15 K (kcal/mol): -1960.220771817
Atomization enthalpy at 298.15 K (kcal/mol): -1972.075044336
Atomization free energy at 298.15 K (kcal/mol): -1808.849913292