Molecule SMILES: CC1C=CCC1=O
Rotational constants A, B, C (GHz): 3.5667, 3.15693, 1.8167
Dipole moment mu (Debye): 2.4921
Isotropic polarizability alpha (Bohr^3): 62.01
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 702.6276
Zero-point vibrational energy (Hartree): 0.124973
Internal energy at 0 K (Hartree): -308.554162
Internal energy at 298.15 K (Hartree): -308.54746
Enthalpy at 298.15 K (Hartree): -308.546516
Free energy at 298.15 K (Hartree): -308.584952
Heat capacity at 298.15 K (cal/mol K): 24.742
Atomization energy at 0 K (kcal/mol): -1510.2679534031
Atomization energy at 298.15 K (kcal/mol): -1519.3944442991
Atomization enthalpy at 298.15 K (kcal/mol): -1527.692623315
Atomization free energy at 298.15 K (kcal/mol): -1411.959255918