Molecule SMILES: CCN1CC1C(N)C#N
Rotational constants A, B, C (GHz): 2.57902, 1.09159, 0.90418
Dipole moment mu (Debye): 1.6892
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1373.5316
Zero-point vibrational energy (Hartree): 0.170489
Internal energy at 0 K (Hartree): -399.299581
Internal energy at 298.15 K (Hartree): -399.289586
Enthalpy at 298.15 K (Hartree): -399.288642
Free energy at 298.15 K (Hartree): -399.335093
Heat capacity at 298.15 K (cal/mol K): 35.984
Atomization energy at 0 K (kcal/mol): -1860.164461767
Atomization energy at 298.15 K (kcal/mol): -1871.667329246
Atomization enthalpy at 298.15 K (kcal/mol): -1882.929233269
Atomization free energy at 298.15 K (kcal/mol): -1725.839885227