Molecule SMILES: CC1CC1CCC1CC1
Rotational constants A, B, C (GHz): 4.39256, 0.62044, 0.58412
Dipole moment mu (Debye): 0.1185
Isotropic polarizability alpha (Bohr^3): 94.09
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0938
HOMO-LUMO gap (Hartree): 0.3503
Electronic spatial extent r2 (Bohr^2): 2021.0619
Zero-point vibrational energy (Hartree): 0.228589
Internal energy at 0 K (Hartree): -352.336251
Internal energy at 298.15 K (Hartree): -352.326005
Enthalpy at 298.15 K (Hartree): -352.325061
Free energy at 298.15 K (Hartree): -352.372424
Heat capacity at 298.15 K (cal/mol K): 38.285
Atomization energy at 0 K (kcal/mol): -2328.645110915
Atomization energy at 298.15 K (kcal/mol): -2344.4351198821
Atomization enthalpy at 298.15 K (kcal/mol): -2358.66200393
Atomization free energy at 298.15 K (kcal/mol): -2162.2322341511