Molecule SMILES: N=C1C=NNC(=C1)C#N
Rotational constants A, B, C (GHz): 3.65358, 1.23823, 0.9248
Dipole moment mu (Debye): 2.7868
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0739
HOMO-LUMO gap (Hartree): 0.1603
Electronic spatial extent r2 (Bohr^2): 1152.0995
Zero-point vibrational energy (Hartree): 0.091926
Internal energy at 0 K (Hartree): -411.802449
Internal energy at 298.15 K (Hartree): -411.795177
Enthalpy at 298.15 K (Hartree): -411.794233
Free energy at 298.15 K (Hartree): -411.834432
Heat capacity at 298.15 K (cal/mol K): 26.978
Atomization energy at 0 K (kcal/mol): -1400.633345977
Atomization energy at 298.15 K (kcal/mol): -1407.624423746
Atomization enthalpy at 298.15 K (kcal/mol): -1414.735355734
Atomization free energy at 298.15 K (kcal/mol): -1310.584549459