Molecule SMILES: CC1CC(C)C11CC1
Rotational constants A, B, C (GHz): 2.51699, 2.02299, 1.37393
Dipole moment mu (Debye): 0.1742
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3459
Electronic spatial extent r2 (Bohr^2): 1023.0756
Zero-point vibrational energy (Hartree): 0.199831
Internal energy at 0 K (Hartree): -313.05627
Internal energy at 298.15 K (Hartree): -313.047603
Enthalpy at 298.15 K (Hartree): -313.046659
Free energy at 298.15 K (Hartree): -313.088989
Heat capacity at 298.15 K (cal/mol K): 33.693
Atomization energy at 0 K (kcal/mol): -2057.145184448
Atomization energy at 298.15 K (kcal/mol): -2071.259744385
Atomization enthalpy at 298.15 K (kcal/mol): -2083.708267927
Atomization free energy at 298.15 K (kcal/mol): -1911.0629717751