Molecule SMILES: NC1CCC1(N)C#N
Rotational constants A, B, C (GHz): 2.86866, 1.7121, 1.53331
Dipole moment mu (Debye): 5.9388
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 921.8371
Zero-point vibrational energy (Hartree): 0.143181
Internal energy at 0 K (Hartree): -360.031826
Internal energy at 298.15 K (Hartree): -360.023356
Enthalpy at 298.15 K (Hartree): -360.022412
Free energy at 298.15 K (Hartree): -360.064452
Heat capacity at 298.15 K (cal/mol K): 31.406
Atomization energy at 0 K (kcal/mol): -1596.336460334
Atomization energy at 298.15 K (kcal/mol): -1606.129993297
Atomization enthalpy at 298.15 K (kcal/mol): -1615.613536814
Atomization free energy at 298.15 K (kcal/mol): -1482.698972997