Molecule SMILES: CN1N=NC(OC=N)=N1
Rotational constants A, B, C (GHz): 7.39002, 0.88079, 0.79094
Dipole moment mu (Debye): 3.0437
Isotropic polarizability alpha (Bohr^3): 68.62
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1373.2058
Zero-point vibrational energy (Hartree): 0.101505
Internal energy at 0 K (Hartree): -466.164112
Internal energy at 298.15 K (Hartree): -466.155879
Enthalpy at 298.15 K (Hartree): -466.154935
Free energy at 298.15 K (Hartree): -466.198784
Heat capacity at 298.15 K (cal/mol K): 27.612
Atomization energy at 0 K (kcal/mol): -1341.957489423
Atomization energy at 298.15 K (kcal/mol): -1349.232828769
Atomization enthalpy at 298.15 K (kcal/mol): -1356.936756762
Atomization free energy at 298.15 K (kcal/mol): -1246.346453129