Molecule SMILES: CC1CCN2C(C#N)C12
Rotational constants A, B, C (GHz): 2.11232, 1.72707, 1.40594
Dipole moment mu (Debye): 3.252
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1037.9533
Zero-point vibrational energy (Hartree): 0.161243
Internal energy at 0 K (Hartree): -382.072535
Internal energy at 298.15 K (Hartree): -382.064394
Enthalpy at 298.15 K (Hartree): -382.06345
Free energy at 298.15 K (Hartree): -382.105075
Heat capacity at 298.15 K (cal/mol K): 31.309
Atomization energy at 0 K (kcal/mol): -1866.6378446111
Atomization energy at 298.15 K (kcal/mol): -1878.4161885411
Atomization enthalpy at 298.15 K (kcal/mol): -1889.085096559
Atomization free energy at 298.15 K (kcal/mol): -1737.441899128