Molecule SMILES: CN1CC(N)C(C1)C#N
Rotational constants A, B, C (GHz): 2.50452, 1.27111, 0.99739
Dipole moment mu (Debye): 5.0999
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1244.4359
Zero-point vibrational energy (Hartree): 0.172669
Internal energy at 0 K (Hartree): -399.328955
Internal energy at 298.15 K (Hartree): -399.319721
Enthalpy at 298.15 K (Hartree): -399.318777
Free energy at 298.15 K (Hartree): -399.363335
Heat capacity at 298.15 K (cal/mol K): 34.278
Atomization energy at 0 K (kcal/mol): -1878.596911133
Atomization energy at 298.15 K (kcal/mol): -1890.5773129611
Atomization enthalpy at 298.15 K (kcal/mol): -1901.839216984
Atomization free energy at 298.15 K (kcal/mol): -1743.561994405