Molecule SMILES: N=C1C=C(ON=N1)C#N
Rotational constants A, B, C (GHz): 3.7376, 1.21562, 0.91729
Dipole moment mu (Debye): 3.2113
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.1131
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 1131.3597
Zero-point vibrational energy (Hartree): 0.063652
Internal energy at 0 K (Hartree): -447.680963
Internal energy at 298.15 K (Hartree): -447.672943
Enthalpy at 298.15 K (Hartree): -447.671999
Free energy at 298.15 K (Hartree): -447.715017
Heat capacity at 298.15 K (cal/mol K): 27.339
Atomization energy at 0 K (kcal/mol): -1188.066554754
Atomization energy at 298.15 K (kcal/mol): -1192.810522794
Atomization enthalpy at 298.15 K (kcal/mol): -1198.7354627721
Atomization free energy at 298.15 K (kcal/mol): -1112.432267475