Molecule SMILES: CC(CCC=O)C=O
Rotational constants A, B, C (GHz): 4.68038, 0.81487, 0.73223
Dipole moment mu (Debye): 1.1905
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1487.2598
Zero-point vibrational energy (Hartree): 0.150099
Internal energy at 0 K (Hartree): -384.962007
Internal energy at 298.15 K (Hartree): -384.952321
Enthalpy at 298.15 K (Hartree): -384.951377
Free energy at 298.15 K (Hartree): -384.998321
Heat capacity at 298.15 K (cal/mol K): 32.317
Atomization energy at 0 K (kcal/mol): -1725.3278378831
Atomization energy at 298.15 K (kcal/mol): -1735.247500155
Atomization enthalpy at 298.15 K (kcal/mol): -1745.324039677
Atomization free energy at 298.15 K (kcal/mol): -1607.731396265