Molecule SMILES: NC1=NC(O)=NC(=N)N1
Rotational constants A, B, C (GHz): 2.05106, 1.99202, 1.01098
Dipole moment mu (Debye): 3.7204
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1082.5366
Zero-point vibrational energy (Hartree): 0.104598
Internal energy at 0 K (Hartree): -466.263412
Internal energy at 298.15 K (Hartree): -466.255913
Enthalpy at 298.15 K (Hartree): -466.254968
Free energy at 298.15 K (Hartree): -466.295307
Heat capacity at 298.15 K (cal/mol K): 28.929
Atomization energy at 0 K (kcal/mol): -1404.269133123
Atomization energy at 298.15 K (kcal/mol): -1412.005064075
Atomization enthalpy at 298.15 K (kcal/mol): -1419.708364559
Atomization free energy at 298.15 K (kcal/mol): -1306.915504336