Molecule SMILES: NC1=NC(=N)NN=N1
Rotational constants A, B, C (GHz): 4.14471, 2.06875, 1.37997
Dipole moment mu (Debye): 2.8626
Isotropic polarizability alpha (Bohr^3): 62.1
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0702
HOMO-LUMO gap (Hartree): 0.1637
Electronic spatial extent r2 (Bohr^2): 811.7272
Zero-point vibrational energy (Hartree): 0.086373
Internal energy at 0 K (Hartree): -407.016376
Internal energy at 298.15 K (Hartree): -407.009576
Enthalpy at 298.15 K (Hartree): -407.008631
Free energy at 298.15 K (Hartree): -407.047486
Heat capacity at 298.15 K (cal/mol K): 24.781
Atomization energy at 0 K (kcal/mol): -1141.171552166
Atomization energy at 298.15 K (kcal/mol): -1147.568378912
Atomization enthalpy at 298.15 K (kcal/mol): -1154.086314895
Atomization free energy at 298.15 K (kcal/mol): -1059.085844858