Molecule SMILES: CC1=CCC(=O)C1=O
Rotational constants A, B, C (GHz): 3.4716, 1.98664, 1.28348
Dipole moment mu (Debye): 4.8786
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0916
HOMO-LUMO gap (Hartree): 0.1401
Electronic spatial extent r2 (Bohr^2): 900.984
Zero-point vibrational energy (Hartree): 0.106306
Internal energy at 0 K (Hartree): -382.590202
Internal energy at 298.15 K (Hartree): -382.582737
Enthalpy at 298.15 K (Hartree): -382.581792
Free energy at 298.15 K (Hartree): -382.622229
Heat capacity at 298.15 K (cal/mol K): 26.694
Atomization energy at 0 K (kcal/mol): -1492.702093966
Atomization energy at 298.15 K (kcal/mol): -1500.4612427511
Atomization enthalpy at 298.15 K (kcal/mol): -1508.165170744
Atomization free energy at 298.15 K (kcal/mol): -1399.1574448091