Molecule SMILES: CN1CC(N)C1(C)C#N
Rotational constants A, B, C (GHz): 2.03769, 1.52082, 1.26875
Dipole moment mu (Debye): 3.9743
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1138.1068
Zero-point vibrational energy (Hartree): 0.170115
Internal energy at 0 K (Hartree): -399.314969
Internal energy at 298.15 K (Hartree): -399.305017
Enthalpy at 298.15 K (Hartree): -399.304072
Free energy at 298.15 K (Hartree): -399.349272
Heat capacity at 298.15 K (cal/mol K): 36.58
Atomization energy at 0 K (kcal/mol): -1869.820570259
Atomization energy at 298.15 K (kcal/mol): -1881.3504206251
Atomization enthalpy at 298.15 K (kcal/mol): -1892.611697139
Atomization free energy at 298.15 K (kcal/mol): -1734.737335338