Molecule SMILES: CC1(O)CCC=C1C=O
Rotational constants A, B, C (GHz): 2.38357, 1.56267, 1.18355
Dipole moment mu (Debye): 3.4568
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1106.7049
Zero-point vibrational energy (Hartree): 0.158385
Internal energy at 0 K (Hartree): -423.062316
Internal energy at 298.15 K (Hartree): -423.053523
Enthalpy at 298.15 K (Hartree): -423.052579
Free energy at 298.15 K (Hartree): -423.09545
Heat capacity at 298.15 K (cal/mol K): 33.637
Atomization energy at 0 K (kcal/mol): -1884.4245872161
Atomization energy at 298.15 K (kcal/mol): -1895.7937952781
Atomization enthalpy at 298.15 K (kcal/mol): -1906.462703296
Atomization free energy at 298.15 K (kcal/mol): -1755.7055485731