Molecule SMILES: CN1CC1CC(C)(C)C
Rotational constants A, B, C (GHz): 2.71345, 0.97364, 0.89
Dipole moment mu (Debye): 1.1899
Isotropic polarizability alpha (Bohr^3): 93.04
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1511.293
Zero-point vibrational energy (Hartree): 0.238239
Internal energy at 0 K (Hartree): -369.590629
Internal energy at 298.15 K (Hartree): -369.579677
Enthalpy at 298.15 K (Hartree): -369.578733
Free energy at 298.15 K (Hartree): -369.626102
Heat capacity at 298.15 K (cal/mol K): 41.956
Atomization energy at 0 K (kcal/mol): -2339.322804059
Atomization energy at 298.15 K (kcal/mol): -2355.5577169071
Atomization enthalpy at 298.15 K (kcal/mol): -2370.37759696
Atomization free energy at 298.15 K (kcal/mol): -2165.47708319