Molecule SMILES: CN1N=C2ON=NC2=N1
Rotational constants A, B, C (GHz): 3.2204, 1.37912, 0.97152
Dipole moment mu (Debye): 4.7806
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0955
HOMO-LUMO gap (Hartree): 0.1319
Electronic spatial extent r2 (Bohr^2): 1104.871
Zero-point vibrational energy (Hartree): 0.077565
Internal energy at 0 K (Hartree): -464.941949
Internal energy at 298.15 K (Hartree): -464.934345
Enthalpy at 298.15 K (Hartree): -464.9334
Free energy at 298.15 K (Hartree): -464.974638
Heat capacity at 298.15 K (cal/mol K): 26.484
Atomization energy at 0 K (kcal/mol): -1202.89082737
Atomization energy at 298.15 K (kcal/mol): -1208.783764389
Atomization enthalpy at 298.15 K (kcal/mol): -1215.301072863
Atomization free energy at 298.15 K (kcal/mol): -1119.406402501