Molecule SMILES: CN=C1N=NOC(O)=N1
Rotational constants A, B, C (GHz): 1.57356, 1.11182, 0.66068
Dipole moment mu (Debye): 2.2319
Isotropic polarizability alpha (Bohr^3): 64.56
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1567.9662
Zero-point vibrational energy (Hartree): 0.083792
Internal energy at 0 K (Hartree): -486.140864
Internal energy at 298.15 K (Hartree): -486.129102
Enthalpy at 298.15 K (Hartree): -486.128158
Free energy at 298.15 K (Hartree): -486.183858
Heat capacity at 298.15 K (cal/mol K): 33.67
Atomization energy at 0 K (kcal/mol): -1339.640098686
Atomization energy at 298.15 K (kcal/mol): -1343.812406027
Atomization enthalpy at 298.15 K (kcal/mol): -1350.923338015
Atomization free energy at 298.15 K (kcal/mol): -1255.988756423