Molecule SMILES: CN1CC1C(N)CC#N
Rotational constants A, B, C (GHz): 3.45574, 0.84628, 0.77796
Dipole moment mu (Debye): 4.2814
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1508.6197
Zero-point vibrational energy (Hartree): 0.1703
Internal energy at 0 K (Hartree): -399.300464
Internal energy at 298.15 K (Hartree): -399.290452
Enthalpy at 298.15 K (Hartree): -399.289508
Free energy at 298.15 K (Hartree): -399.335906
Heat capacity at 298.15 K (cal/mol K): 36.097
Atomization energy at 0 K (kcal/mol): -1860.718552214
Atomization energy at 298.15 K (kcal/mol): -1872.2107520401
Atomization enthalpy at 298.15 K (kcal/mol): -1883.472656063
Atomization free energy at 298.15 K (kcal/mol): -1726.3500500441