Molecule SMILES: CN1CC(N)C1C#N
Rotational constants A, B, C (GHz): 2.53081, 2.07747, 1.26548
Dipole moment mu (Debye): 5.0244
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 971.9301
Zero-point vibrational energy (Hartree): 0.142554
Internal energy at 0 K (Hartree): -360.020269
Internal energy at 298.15 K (Hartree): -360.011922
Enthalpy at 298.15 K (Hartree): -360.010978
Free energy at 298.15 K (Hartree): -360.053011
Heat capacity at 298.15 K (cal/mol K): 30.285
Atomization energy at 0 K (kcal/mol): -1589.084338821
Atomization energy at 298.15 K (kcal/mol): -1598.955055391
Atomization enthalpy at 298.15 K (kcal/mol): -1608.438598908
Atomization free energy at 298.15 K (kcal/mol): -1475.519642528