Molecule SMILES: CC1=CCCC(=O)C1
Rotational constants A, B, C (GHz): 3.28193, 1.74116, 1.21441
Dipole moment mu (Debye): 2.8165
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1009.3502
Zero-point vibrational energy (Hartree): 0.154107
Internal energy at 0 K (Hartree): -347.850844
Internal energy at 298.15 K (Hartree): -347.843041
Enthalpy at 298.15 K (Hartree): -347.842096
Free energy at 298.15 K (Hartree): -347.883068
Heat capacity at 298.15 K (cal/mol K): 29.385
Atomization energy at 0 K (kcal/mol): -1792.247907679
Atomization energy at 298.15 K (kcal/mol): -1803.3497969071
Atomization enthalpy at 298.15 K (kcal/mol): -1813.42570892
Atomization free energy at 298.15 K (kcal/mol): -1672.340977923