Molecule SMILES: OC12CCC(C=C1)C=C2
Rotational constants A, B, C (GHz): 2.71814, 1.71096, 1.70572
Dipole moment mu (Debye): 1.2076
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 930.5968
Zero-point vibrational energy (Hartree): 0.161523
Internal energy at 0 K (Hartree): -385.901355
Internal energy at 298.15 K (Hartree): -385.894219
Enthalpy at 298.15 K (Hartree): -385.893275
Free energy at 298.15 K (Hartree): -385.93209
Heat capacity at 298.15 K (cal/mol K): 30.724
Atomization energy at 0 K (kcal/mol): -1920.0959638301
Atomization energy at 298.15 K (kcal/mol): -1932.505581814
Atomization enthalpy at 298.15 K (kcal/mol): -1943.174489832
Atomization free energy at 298.15 K (kcal/mol): -1790.1275547681