Molecule SMILES: O=C1CC2C3CC3C2=C1
Rotational constants A, B, C (GHz): 4.39983, 1.2695, 1.13169
Dipole moment mu (Debye): 4.3009
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1076.5065
Zero-point vibrational energy (Hartree): 0.13756
Internal energy at 0 K (Hartree): -384.672087
Internal energy at 298.15 K (Hartree): -384.665239
Enthalpy at 298.15 K (Hartree): -384.664295
Free energy at 298.15 K (Hartree): -384.703313
Heat capacity at 298.15 K (cal/mol K): 27.801
Atomization energy at 0 K (kcal/mol): -1776.570850332
Atomization energy at 298.15 K (kcal/mol): -1787.3840854201
Atomization enthalpy at 298.15 K (kcal/mol): -1796.867001428
Atomization free energy at 298.15 K (kcal/mol): -1660.2815099611