Molecule SMILES: CNC1CCNC1C#N
Rotational constants A, B, C (GHz): 1.96877, 1.53788, 0.98071
Dipole moment mu (Debye): 4.6971
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1255.6706
Zero-point vibrational energy (Hartree): 0.172814
Internal energy at 0 K (Hartree): -399.328532
Internal energy at 298.15 K (Hartree): -399.319249
Enthalpy at 298.15 K (Hartree): -399.318305
Free energy at 298.15 K (Hartree): -399.363111
Heat capacity at 298.15 K (cal/mol K): 33.916
Atomization energy at 0 K (kcal/mol): -1878.331474826
Atomization energy at 298.15 K (kcal/mol): -1890.2811287131
Atomization enthalpy at 298.15 K (kcal/mol): -1901.543032736
Atomization free energy at 298.15 K (kcal/mol): -1743.421432389