Molecule SMILES: CNC1=NC(=N)OC=N1
Rotational constants A, B, C (GHz): 4.03915, 1.20014, 0.93066
Dipole moment mu (Debye): 4.3285
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1202.7229
Zero-point vibrational energy (Hartree): 0.114293
Internal energy at 0 K (Hartree): -450.170292
Internal energy at 298.15 K (Hartree): -450.162153
Enthalpy at 298.15 K (Hartree): -450.161209
Free energy at 298.15 K (Hartree): -450.203774
Heat capacity at 298.15 K (cal/mol K): 29.026
Atomization energy at 0 K (kcal/mol): -1494.439666387
Atomization energy at 298.15 K (kcal/mol): -1502.663171832
Atomization enthalpy at 298.15 K (kcal/mol): -1510.96009583
Atomization free energy at 298.15 K (kcal/mol): -1391.704520416