Molecule SMILES: CC1CC2CC11CCC21
Rotational constants A, B, C (GHz): 2.40147, 1.79614, 1.44103
Dipole moment mu (Debye): 0.1209
Isotropic polarizability alpha (Bohr^3): 89.93
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1053.5515
Zero-point vibrational energy (Hartree): 0.208543
Internal energy at 0 K (Hartree): -351.076876
Internal energy at 298.15 K (Hartree): -351.069278
Enthalpy at 298.15 K (Hartree): -351.068333
Free energy at 298.15 K (Hartree): -351.108227
Heat capacity at 298.15 K (cal/mol K): 32.584
Atomization energy at 0 K (kcal/mol): -2166.2275839541
Atomization energy at 298.15 K (kcal/mol): -2181.9021312651
Atomization enthalpy at 298.15 K (kcal/mol): -2194.942395794
Atomization free energy at 298.15 K (kcal/mol): -2010.1598205641