Molecule SMILES: CN=C1ON=NC(O)=N1
Rotational constants A, B, C (GHz): 4.11029, 1.22605, 0.94994
Dipole moment mu (Debye): 2.4462
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.1109
HOMO-LUMO gap (Hartree): 0.15
Electronic spatial extent r2 (Bohr^2): 1151.3027
Zero-point vibrational energy (Hartree): 0.087353
Internal energy at 0 K (Hartree): -486.013916
Internal energy at 298.15 K (Hartree): -486.005778
Enthalpy at 298.15 K (Hartree): -486.004834
Free energy at 298.15 K (Hartree): -486.048221
Heat capacity at 298.15 K (cal/mol K): 28.388
Atomization energy at 0 K (kcal/mol): -1259.979086154
Atomization energy at 298.15 K (kcal/mol): -1266.4254861111
Atomization enthalpy at 298.15 K (kcal/mol): -1273.5364180991
Atomization free energy at 298.15 K (kcal/mol): -1170.87531819