Molecule SMILES: NC(C#N)C1=CON=N1
Rotational constants A, B, C (GHz): 3.3688, 1.11114, 1.03648
Dipole moment mu (Debye): 3.9858
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2836
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1141.0735
Zero-point vibrational energy (Hartree): 0.089714
Internal energy at 0 K (Hartree): -448.897386
Internal energy at 298.15 K (Hartree): -448.889491
Enthalpy at 298.15 K (Hartree): -448.888547
Free energy at 298.15 K (Hartree): -448.930854
Heat capacity at 298.15 K (cal/mol K): 27.801
Atomization energy at 0 K (kcal/mol): -1323.531315147
Atomization energy at 298.15 K (kcal/mol): -1330.1308273001
Atomization enthalpy at 298.15 K (kcal/mol): -1337.241759288
Atomization free energy at 298.15 K (kcal/mol): -1234.158345822