Molecule SMILES: C1CC2CCCCC2=C1
Rotational constants A, B, C (GHz): 3.09382, 1.37635, 1.02952
Dipole moment mu (Debye): 0.4046
Isotropic polarizability alpha (Bohr^3): 91.24
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1232.4713
Zero-point vibrational energy (Hartree): 0.209772
Internal energy at 0 K (Hartree): -351.192841
Internal energy at 298.15 K (Hartree): -351.184817
Enthalpy at 298.15 K (Hartree): -351.183873
Free energy at 298.15 K (Hartree): -351.225394
Heat capacity at 298.15 K (cal/mol K): 32.333
Atomization energy at 0 K (kcal/mol): -2238.996665139
Atomization energy at 298.15 K (kcal/mol): -2254.4038936161
Atomization enthalpy at 298.15 K (kcal/mol): -2267.444785654
Atomization free energy at 298.15 K (kcal/mol): -2083.6831675671