Molecule SMILES: NC(CCN1CC1)C#N
Rotational constants A, B, C (GHz): 4.12922, 0.68245, 0.61004
Dipole moment mu (Debye): 3.2474
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1797.4243
Zero-point vibrational energy (Hartree): 0.171089
Internal energy at 0 K (Hartree): -399.301401
Internal energy at 298.15 K (Hartree): -399.291591
Enthalpy at 298.15 K (Hartree): -399.290647
Free energy at 298.15 K (Hartree): -399.33711
Heat capacity at 298.15 K (cal/mol K): 35.176
Atomization energy at 0 K (kcal/mol): -1861.306528147
Atomization energy at 298.15 K (kcal/mol): -1872.925484791
Atomization enthalpy at 298.15 K (kcal/mol): -1884.187388814
Atomization free energy at 298.15 K (kcal/mol): -1727.10557088