Molecule SMILES: NC1=NC(=N)OC(O)=N1
Rotational constants A, B, C (GHz): 2.10636, 1.99369, 1.02424
Dipole moment mu (Debye): 3.0355
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1058.2257
Zero-point vibrational energy (Hartree): 0.090519
Internal energy at 0 K (Hartree): -486.129744
Internal energy at 298.15 K (Hartree): -486.121982
Enthalpy at 298.15 K (Hartree): -486.121037
Free energy at 298.15 K (Hartree): -486.162179
Heat capacity at 298.15 K (cal/mol K): 28.774
Atomization energy at 0 K (kcal/mol): -1332.662198606
Atomization energy at 298.15 K (kcal/mol): -1339.344541947
Atomization enthalpy at 298.15 K (kcal/mol): -1346.454846426
Atomization free energy at 298.15 K (kcal/mol): -1242.384988812