Molecule SMILES: CC1C2CC(C)C12C
Rotational constants A, B, C (GHz): 2.1738, 2.09161, 1.69436
Dipole moment mu (Debye): 0.2278
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 978.876
Zero-point vibrational energy (Hartree): 0.199627
Internal energy at 0 K (Hartree): -313.05229
Internal energy at 298.15 K (Hartree): -313.043399
Enthalpy at 298.15 K (Hartree): -313.042455
Free energy at 298.15 K (Hartree): -313.084843
Heat capacity at 298.15 K (cal/mol K): 34.248
Atomization energy at 0 K (kcal/mol): -2054.6476986281
Atomization energy at 298.15 K (kcal/mol): -2068.6216965491
Atomization enthalpy at 298.15 K (kcal/mol): -2081.070220091
Atomization free energy at 298.15 K (kcal/mol): -1908.461319461