Molecule SMILES: CC1CCCC2(C)CC12
Rotational constants A, B, C (GHz): 2.38108, 1.45188, 1.06234
Dipole moment mu (Debye): 0.2147
Isotropic polarizability alpha (Bohr^3): 92.31
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 1275.8138
Zero-point vibrational energy (Hartree): 0.230585
Internal energy at 0 K (Hartree): -352.375003
Internal energy at 298.15 K (Hartree): -352.365821
Enthalpy at 298.15 K (Hartree): -352.364877
Free energy at 298.15 K (Hartree): -352.408183
Heat capacity at 298.15 K (cal/mol K): 37.033
Atomization energy at 0 K (kcal/mol): -2352.962339683
Atomization energy at 298.15 K (kcal/mol): -2369.4200182261
Atomization enthalpy at 298.15 K (kcal/mol): -2383.646902274
Atomization free energy at 298.15 K (kcal/mol): -2184.6713284821