Molecule SMILES: CC1=C(OC=N)N=NN1
Rotational constants A, B, C (GHz): 3.35258, 1.15358, 0.86484
Dipole moment mu (Debye): 3.6799
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1269.3342
Zero-point vibrational energy (Hartree): 0.11306
Internal energy at 0 K (Hartree): -450.123913
Internal energy at 298.15 K (Hartree): -450.115373
Enthalpy at 298.15 K (Hartree): -450.114428
Free energy at 298.15 K (Hartree): -450.15868
Heat capacity at 298.15 K (cal/mol K): 29.332
Atomization energy at 0 K (kcal/mol): -1465.3364264761
Atomization energy at 298.15 K (kcal/mol): -1473.308300812
Atomization enthalpy at 298.15 K (kcal/mol): -1481.604597301
Atomization free energy at 298.15 K (kcal/mol): -1363.4076295701