Molecule SMILES: NCC(C#N)N1CCC1
Rotational constants A, B, C (GHz): 1.95368, 1.42786, 0.97516
Dipole moment mu (Debye): 3.4237
Isotropic polarizability alpha (Bohr^3): 79.7
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1279.3657
Zero-point vibrational energy (Hartree): 0.172053
Internal energy at 0 K (Hartree): -399.307281
Internal energy at 298.15 K (Hartree): -399.297815
Enthalpy at 298.15 K (Hartree): -399.296871
Free energy at 298.15 K (Hartree): -399.341988
Heat capacity at 298.15 K (cal/mol K): 34.246
Atomization energy at 0 K (kcal/mol): -1864.996281067
Atomization energy at 298.15 K (kcal/mol): -1876.831100807
Atomization enthalpy at 298.15 K (kcal/mol): -1888.09300483
Atomization free energy at 298.15 K (kcal/mol): -1730.166559782