Molecule SMILES: CC(CO)C(=O)C=O
Rotational constants A, B, C (GHz): 3.33059, 1.27226, 1.08857
Dipole moment mu (Debye): 1.0082
Isotropic polarizability alpha (Bohr^3): 61.84
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0988
HOMO-LUMO gap (Hartree): 0.1523
Electronic spatial extent r2 (Bohr^2): 1099.5774
Zero-point vibrational energy (Hartree): 0.127143
Internal energy at 0 K (Hartree): -420.889506
Internal energy at 298.15 K (Hartree): -420.880229
Enthalpy at 298.15 K (Hartree): -420.879285
Free energy at 298.15 K (Hartree): -420.924227
Heat capacity at 298.15 K (cal/mol K): 31.542
Atomization energy at 0 K (kcal/mol): -1543.499575025
Atomization energy at 298.15 K (kcal/mol): -1551.898155481
Atomization enthalpy at 298.15 K (kcal/mol): -1560.788702993
Atomization free energy at 298.15 K (kcal/mol): -1438.01844967