Molecule SMILES: CN=C1ON=NC(N)=N1
Rotational constants A, B, C (GHz): 4.0672, 1.22939, 0.94961
Dipole moment mu (Debye): 3.6203
Isotropic polarizability alpha (Bohr^3): 72.94
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0925
HOMO-LUMO gap (Hartree): 0.1466
Electronic spatial extent r2 (Bohr^2): 1171.3903
Zero-point vibrational energy (Hartree): 0.099101
Internal energy at 0 K (Hartree): -466.144034
Internal energy at 298.15 K (Hartree): -466.135175
Enthalpy at 298.15 K (Hartree): -466.134231
Free energy at 298.15 K (Hartree): -466.178983
Heat capacity at 298.15 K (cal/mol K): 30.524
Atomization energy at 0 K (kcal/mol): -1329.358363721
Atomization energy at 298.15 K (kcal/mol): -1336.240882433
Atomization enthalpy at 298.15 K (kcal/mol): -1343.944810426
Atomization free energy at 298.15 K (kcal/mol): -1233.92114742