Molecule SMILES: NC1=NNC(=O)C(=N)N1
Rotational constants A, B, C (GHz): 3.21582, 1.46277, 1.00731
Dipole moment mu (Debye): 4.7169
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1084.9728
Zero-point vibrational energy (Hartree): 0.104358
Internal energy at 0 K (Hartree): -466.226202
Internal energy at 298.15 K (Hartree): -466.218595
Enthalpy at 298.15 K (Hartree): -466.217651
Free energy at 298.15 K (Hartree): -466.258239
Heat capacity at 298.15 K (cal/mol K): 29.102
Atomization energy at 0 K (kcal/mol): -1380.919523233
Atomization energy at 298.15 K (kcal/mol): -1388.587683213
Atomization enthalpy at 298.15 K (kcal/mol): -1396.291611206
Atomization free energy at 298.15 K (kcal/mol): -1283.655000724