Molecule SMILES: CC1CC=CCC11CC1
Rotational constants A, B, C (GHz): 2.2348, 1.71562, 1.1539
Dipole moment mu (Debye): 0.2003
Isotropic polarizability alpha (Bohr^3): 90.06
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1165.014
Zero-point vibrational energy (Hartree): 0.207354
Internal energy at 0 K (Hartree): -351.165316
Internal energy at 298.15 K (Hartree): -351.156757
Enthalpy at 298.15 K (Hartree): -351.155813
Free energy at 298.15 K (Hartree): -351.197909
Heat capacity at 298.15 K (cal/mol K): 34.822
Atomization energy at 0 K (kcal/mol): -2221.7244799141
Atomization energy at 298.15 K (kcal/mol): -2236.7959910761
Atomization enthalpy at 298.15 K (kcal/mol): -2249.836883114
Atomization free energy at 298.15 K (kcal/mol): -2066.436082702