Molecule SMILES: CC1=CCCC1C1CC1
Rotational constants A, B, C (GHz): 2.63331, 1.27542, 0.90836
Dipole moment mu (Debye): 0.2023
Isotropic polarizability alpha (Bohr^3): 92.3
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1352.4379
Zero-point vibrational energy (Hartree): 0.206676
Internal energy at 0 K (Hartree): -351.16528
Internal energy at 298.15 K (Hartree): -351.156171
Enthalpy at 298.15 K (Hartree): -351.155227
Free energy at 298.15 K (Hartree): -351.199222
Heat capacity at 298.15 K (cal/mol K): 35.12
Atomization energy at 0 K (kcal/mol): -2221.70188959
Atomization energy at 298.15 K (kcal/mol): -2236.4282708021
Atomization enthalpy at 298.15 K (kcal/mol): -2249.46916284
Atomization free energy at 298.15 K (kcal/mol): -2067.2600020191