Molecule SMILES: C1CC2=C(N1)ON=N2
Rotational constants A, B, C (GHz): 3.53544, 1.91755, 1.26888
Dipole moment mu (Debye): 4.8016
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1655
Electronic spatial extent r2 (Bohr^2): 883.071
Zero-point vibrational energy (Hartree): 0.097093
Internal energy at 0 K (Hartree): -394.797191
Internal energy at 298.15 K (Hartree): -394.790161
Enthalpy at 298.15 K (Hartree): -394.789217
Free energy at 298.15 K (Hartree): -394.828855
Heat capacity at 298.15 K (cal/mol K): 24.923
Atomization energy at 0 K (kcal/mol): -1313.110273184
Atomization energy at 298.15 K (kcal/mol): -1320.2525806221
Atomization enthalpy at 298.15 K (kcal/mol): -1327.364140119
Atomization free energy at 298.15 K (kcal/mol): -1225.355022061