Molecule SMILES: OC1=NC(=N)NN=N1
Rotational constants A, B, C (GHz): 4.20165, 2.06881, 1.38625
Dipole moment mu (Debye): 1.7033
Isotropic polarizability alpha (Bohr^3): 57.22
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.089
HOMO-LUMO gap (Hartree): 0.1635
Electronic spatial extent r2 (Bohr^2): 792.2728
Zero-point vibrational energy (Hartree): 0.074741
Internal energy at 0 K (Hartree): -426.888694
Internal energy at 298.15 K (Hartree): -426.882642
Enthalpy at 298.15 K (Hartree): -426.881698
Free energy at 298.15 K (Hartree): -426.919066
Heat capacity at 298.15 K (cal/mol K): 22.51
Atomization energy at 0 K (kcal/mol): -1073.320886523
Atomization energy at 298.15 K (kcal/mol): -1079.298537257
Atomization enthalpy at 298.15 K (kcal/mol): -1085.224104744
Atomization free energy at 298.15 K (kcal/mol): -997.509641706