Molecule SMILES: CNC1=C(NC)N=NO1
Rotational constants A, B, C (GHz): 2.38899, 1.20246, 0.83981
Dipole moment mu (Debye): 4.8218
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.1668
Electronic spatial extent r2 (Bohr^2): 1361.506
Zero-point vibrational energy (Hartree): 0.134009
Internal energy at 0 K (Hartree): -451.316043
Internal energy at 298.15 K (Hartree): -451.30564
Enthalpy at 298.15 K (Hartree): -451.304696
Free energy at 298.15 K (Hartree): -451.3525
Heat capacity at 298.15 K (cal/mol K): 34.92
Atomization energy at 0 K (kcal/mol): -1585.557110732
Atomization energy at 298.15 K (kcal/mol): -1594.137041289
Atomization enthalpy at 298.15 K (kcal/mol): -1603.619957297
Atomization free energy at 298.15 K (kcal/mol): -1471.317842264