Molecule SMILES: CC1N(C)C2CC12C#N
Rotational constants A, B, C (GHz): 3.0871, 1.26045, 1.07329
Dipole moment mu (Debye): 4.5282
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1180.6064
Zero-point vibrational energy (Hartree): 0.158906
Internal energy at 0 K (Hartree): -382.042982
Internal energy at 298.15 K (Hartree): -382.034122
Enthalpy at 298.15 K (Hartree): -382.033178
Free energy at 298.15 K (Hartree): -382.076139
Heat capacity at 298.15 K (cal/mol K): 33.489
Atomization energy at 0 K (kcal/mol): -1848.093071134
Atomization energy at 298.15 K (kcal/mol): -1859.4202360931
Atomization enthalpy at 298.15 K (kcal/mol): -1870.089144111
Atomization free energy at 298.15 K (kcal/mol): -1719.284298704