Molecule SMILES: N=C1NN=NC(=N1)C#N
Rotational constants A, B, C (GHz): 3.78506, 1.31313, 0.97491
Dipole moment mu (Debye): 3.3817
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): -0.1326
HOMO-LUMO gap (Hartree): 0.1477
Electronic spatial extent r2 (Bohr^2): 1076.1744
Zero-point vibrational energy (Hartree): 0.067545
Internal energy at 0 K (Hartree): -443.881608
Internal energy at 298.15 K (Hartree): -443.874642
Enthalpy at 298.15 K (Hartree): -443.873698
Free energy at 298.15 K (Hartree): -443.913561
Heat capacity at 298.15 K (cal/mol K): 24.928
Atomization energy at 0 K (kcal/mol): -1153.09798822
Atomization energy at 298.15 K (kcal/mol): -1158.502723237
Atomization enthalpy at 298.15 K (kcal/mol): -1164.427663215
Atomization free energy at 298.15 K (kcal/mol): -1075.785114366