Molecule SMILES: NC1=NOC(O)=NC1=N
Rotational constants A, B, C (GHz): 3.34907, 1.47959, 1.02663
Dipole moment mu (Debye): 1.6126
Isotropic polarizability alpha (Bohr^3): 65.58
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1054.2273
Zero-point vibrational energy (Hartree): 0.090258
Internal energy at 0 K (Hartree): -486.066531
Internal energy at 298.15 K (Hartree): -486.0589
Enthalpy at 298.15 K (Hartree): -486.057956
Free energy at 298.15 K (Hartree): -486.098652
Heat capacity at 298.15 K (cal/mol K): 28.801
Atomization energy at 0 K (kcal/mol): -1292.995472189
Atomization energy at 298.15 K (kcal/mol): -1299.760019209
Atomization enthalpy at 298.15 K (kcal/mol): -1306.870951197
Atomization free energy at 298.15 K (kcal/mol): -1202.521224569