Molecule SMILES: CN1CC2(C)C(C#N)C12
Rotational constants A, B, C (GHz): 2.08493, 1.70628, 1.15236
Dipole moment mu (Debye): 3.74
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1132.2551
Zero-point vibrational energy (Hartree): 0.158622
Internal energy at 0 K (Hartree): -382.043417
Internal energy at 298.15 K (Hartree): -382.034404
Enthalpy at 298.15 K (Hartree): -382.03346
Free energy at 298.15 K (Hartree): -382.076797
Heat capacity at 298.15 K (cal/mol K): 33.56
Atomization energy at 0 K (kcal/mol): -1848.366037549
Atomization energy at 298.15 K (kcal/mol): -1859.5971936311
Atomization enthalpy at 298.15 K (kcal/mol): -1870.266101649
Atomization free energy at 298.15 K (kcal/mol): -1719.697199626