Molecule SMILES: N=C1C=NOC(=N1)C#C
Rotational constants A, B, C (GHz): 3.70656, 1.30806, 0.96685
Dipole moment mu (Debye): 2.3169
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0771
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1109.0988
Zero-point vibrational energy (Hartree): 0.077115
Internal energy at 0 K (Hartree): -431.60482
Internal energy at 298.15 K (Hartree): -431.597481
Enthalpy at 298.15 K (Hartree): -431.596537
Free energy at 298.15 K (Hartree): -431.637041
Heat capacity at 298.15 K (cal/mol K): 26.899
Atomization energy at 0 K (kcal/mol): -1288.890308311
Atomization energy at 298.15 K (kcal/mol): -1294.950790233
Atomization enthalpy at 298.15 K (kcal/mol): -1301.468726216
Atomization free energy at 298.15 K (kcal/mol): -1205.728423068