Molecule SMILES: CC1CC2CC(C)CC12
Rotational constants A, B, C (GHz): 2.98004, 1.14738, 0.97499
Dipole moment mu (Debye): 0.2094
Isotropic polarizability alpha (Bohr^3): 92.2
HOMO energy (Hartree): -0.2745
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3512
Electronic spatial extent r2 (Bohr^2): 1367.6923
Zero-point vibrational energy (Hartree): 0.230694
Internal energy at 0 K (Hartree): -352.371617
Internal energy at 298.15 K (Hartree): -352.362508
Enthalpy at 298.15 K (Hartree): -352.361564
Free energy at 298.15 K (Hartree): -352.405301
Heat capacity at 298.15 K (cal/mol K): 36.182
Atomization energy at 0 K (kcal/mol): -2350.8375942091
Atomization energy at 298.15 K (kcal/mol): -2367.3410809091
Atomization enthalpy at 298.15 K (kcal/mol): -2381.567964957
Atomization free energy at 298.15 K (kcal/mol): -2182.8628475441