Molecule SMILES: CC(CO)CC(C)C=O
Rotational constants A, B, C (GHz): 3.2562, 0.67457, 0.65347
Dipole moment mu (Debye): 2.8196
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1809.147
Zero-point vibrational energy (Hartree): 0.202209
Internal energy at 0 K (Hartree): -425.437681
Internal energy at 298.15 K (Hartree): -425.426179
Enthalpy at 298.15 K (Hartree): -425.425234
Free energy at 298.15 K (Hartree): -425.475399
Heat capacity at 298.15 K (cal/mol K): 40.307
Atomization energy at 0 K (kcal/mol): -2119.2842631731
Atomization energy at 298.15 K (kcal/mol): -2132.50776033
Atomization enthalpy at 298.15 K (kcal/mol): -2145.548024859
Atomization free energy at 298.15 K (kcal/mol): -1966.699802242