Molecule SMILES: CC1CC2(CC2)C(C)=C1
Rotational constants A, B, C (GHz): 2.58378, 1.33434, 0.99094
Dipole moment mu (Debye): 0.2055
Isotropic polarizability alpha (Bohr^3): 93.45
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1308.5745
Zero-point vibrational energy (Hartree): 0.205709
Internal energy at 0 K (Hartree): -351.170137
Internal energy at 298.15 K (Hartree): -351.160845
Enthalpy at 298.15 K (Hartree): -351.159901
Free energy at 298.15 K (Hartree): -351.20384
Heat capacity at 298.15 K (cal/mol K): 36.351
Atomization energy at 0 K (kcal/mol): -2224.7497008031
Atomization energy at 298.15 K (kcal/mol): -2239.3612478681
Atomization enthalpy at 298.15 K (kcal/mol): -2252.402139906
Atomization free energy at 298.15 K (kcal/mol): -2070.1578385811