Molecule SMILES: N=C1C=NNC(=N1)C#C
Rotational constants A, B, C (GHz): 3.67091, 1.2953, 0.95746
Dipole moment mu (Debye): 4.665
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.065
HOMO-LUMO gap (Hartree): 0.1686
Electronic spatial extent r2 (Bohr^2): 1129.7944
Zero-point vibrational energy (Hartree): 0.090633
Internal energy at 0 K (Hartree): -411.75814
Internal energy at 298.15 K (Hartree): -411.750648
Enthalpy at 298.15 K (Hartree): -411.749704
Free energy at 298.15 K (Hartree): -411.790439
Heat capacity at 298.15 K (cal/mol K): 27.829
Atomization energy at 0 K (kcal/mol): -1372.829049696
Atomization energy at 298.15 K (kcal/mol): -1379.682075485
Atomization enthalpy at 298.15 K (kcal/mol): -1386.793007473
Atomization free energy at 298.15 K (kcal/mol): -1282.978546022