Molecule SMILES: CN1CCC(N)C1C#N
Rotational constants A, B, C (GHz): 2.01818, 1.66428, 1.04451
Dipole moment mu (Debye): 4.6857
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1195.7725
Zero-point vibrational energy (Hartree): 0.172404
Internal energy at 0 K (Hartree): -399.33353
Internal energy at 298.15 K (Hartree): -399.324275
Enthalpy at 298.15 K (Hartree): -399.323331
Free energy at 298.15 K (Hartree): -399.367742
Heat capacity at 298.15 K (cal/mol K): 34.347
Atomization energy at 0 K (kcal/mol): -1881.467764808
Atomization energy at 298.15 K (kcal/mol): -1893.434988947
Atomization enthalpy at 298.15 K (kcal/mol): -1904.69689297
Atomization free energy at 298.15 K (kcal/mol): -1746.327426568