Molecule SMILES: NC1=NC2=C(ON=N2)O1
Rotational constants A, B, C (GHz): 3.26814, 1.36962, 0.96572
Dipole moment mu (Debye): 4.1019
Isotropic polarizability alpha (Bohr^3): 68.82
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): -0.0796
HOMO-LUMO gap (Hartree): 0.1337
Electronic spatial extent r2 (Bohr^2): 1083.2827
Zero-point vibrational energy (Hartree): 0.066271
Internal energy at 0 K (Hartree): -484.891552
Internal energy at 298.15 K (Hartree): -484.884179
Enthalpy at 298.15 K (Hartree): -484.883235
Free energy at 298.15 K (Hartree): -484.923553
Heat capacity at 298.15 K (cal/mol K): 26.821
Atomization energy at 0 K (kcal/mol): -1183.537194792
Atomization energy at 298.15 K (kcal/mol): -1188.686533646
Atomization enthalpy at 298.15 K (kcal/mol): -1194.611473624
Atomization free energy at 298.15 K (kcal/mol): -1106.358607864