Molecule SMILES: O=CC1CC2CC2C=C1
Rotational constants A, B, C (GHz): 3.85709, 1.08775, 0.92141
Dipole moment mu (Debye): 2.9372
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1268.5504
Zero-point vibrational energy (Hartree): 0.160233
Internal energy at 0 K (Hartree): -385.897589
Internal energy at 298.15 K (Hartree): -385.889515
Enthalpy at 298.15 K (Hartree): -385.88857
Free energy at 298.15 K (Hartree): -385.93099
Heat capacity at 298.15 K (cal/mol K): 30.787
Atomization energy at 0 K (kcal/mol): -1917.732764936
Atomization energy at 298.15 K (kcal/mol): -1929.5537794781
Atomization enthalpy at 298.15 K (kcal/mol): -1940.222059987
Atomization free energy at 298.15 K (kcal/mol): -1789.437294868