Molecule SMILES: CNC1=NC(=O)N=NO1
Rotational constants A, B, C (GHz): 1.88371, 0.96353, 0.66044
Dipole moment mu (Debye): 3.8937
Isotropic polarizability alpha (Bohr^3): 62.17
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1587.1971
Zero-point vibrational energy (Hartree): 0.084359
Internal energy at 0 K (Hartree): -486.174325
Internal energy at 298.15 K (Hartree): -486.162674
Enthalpy at 298.15 K (Hartree): -486.16173
Free energy at 298.15 K (Hartree): -486.217856
Heat capacity at 298.15 K (cal/mol K): 33.4
Atomization energy at 0 K (kcal/mol): -1360.637177335
Atomization energy at 298.15 K (kcal/mol): -1364.879138175
Atomization enthalpy at 298.15 K (kcal/mol): -1371.990070163
Atomization free energy at 298.15 K (kcal/mol): -1277.322807405