Molecule SMILES: NC(C#N)C1=CN=NN1
Rotational constants A, B, C (GHz): 3.44312, 1.15459, 0.95922
Dipole moment mu (Debye): 4.5754
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1167.5765
Zero-point vibrational energy (Hartree): 0.103082
Internal energy at 0 K (Hartree): -429.038441
Internal energy at 298.15 K (Hartree): -429.030407
Enthalpy at 298.15 K (Hartree): -429.029463
Free energy at 298.15 K (Hartree): -429.07208
Heat capacity at 298.15 K (cal/mol K): 28.42
Atomization energy at 0 K (kcal/mol): -1399.773658647
Atomization energy at 298.15 K (kcal/mol): -1407.1744997931
Atomization enthalpy at 298.15 K (kcal/mol): -1414.878427786
Atomization free energy at 298.15 K (kcal/mol): -1303.770429228