Molecule SMILES: CN=C1ON=NNC1=N
Rotational constants A, B, C (GHz): 2.67264, 1.6148, 1.0153
Dipole moment mu (Debye): 2.2224
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1097.3459
Zero-point vibrational energy (Hartree): 0.099529
Internal energy at 0 K (Hartree): -466.105864
Internal energy at 298.15 K (Hartree): -466.097425
Enthalpy at 298.15 K (Hartree): -466.096481
Free energy at 298.15 K (Hartree): -466.140317
Heat capacity at 298.15 K (cal/mol K): 29.38
Atomization energy at 0 K (kcal/mol): -1305.406345191
Atomization energy at 298.15 K (kcal/mol): -1312.552417683
Atomization enthalpy at 298.15 K (kcal/mol): -1320.256345676
Atomization free energy at 298.15 K (kcal/mol): -1209.657884426