Molecule SMILES: CC1CC2CC(C)C12
Rotational constants A, B, C (GHz): 2.68996, 2.09945, 1.4694
Dipole moment mu (Debye): 0.1882
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3313
Electronic spatial extent r2 (Bohr^2): 972.7846
Zero-point vibrational energy (Hartree): 0.201137
Internal energy at 0 K (Hartree): -313.046821
Internal energy at 298.15 K (Hartree): -313.038623
Enthalpy at 298.15 K (Hartree): -313.037679
Free energy at 298.15 K (Hartree): -313.079465
Heat capacity at 298.15 K (cal/mol K): 32.076
Atomization energy at 0 K (kcal/mol): -2051.2158519071
Atomization energy at 298.15 K (kcal/mol): -2065.624713565
Atomization enthalpy at 298.15 K (kcal/mol): -2078.073237107
Atomization free energy at 298.15 K (kcal/mol): -1905.0865760591