Molecule SMILES: N=C1C=CNC(=N1)C#C
Rotational constants A, B, C (GHz): 3.55476, 1.2876, 0.94522
Dipole moment mu (Debye): 6.0118
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.16
Electronic spatial extent r2 (Bohr^2): 1157.6473
Zero-point vibrational energy (Hartree): 0.102548
Internal energy at 0 K (Hartree): -395.730503
Internal energy at 298.15 K (Hartree): -395.722896
Enthalpy at 298.15 K (Hartree): -395.721951
Free energy at 298.15 K (Hartree): -395.762699
Heat capacity at 298.15 K (cal/mol K): 28.909
Atomization energy at 0 K (kcal/mol): -1504.090754807
Atomization energy at 298.15 K (kcal/mol): -1511.760797314
Atomization enthalpy at 298.15 K (kcal/mol): -1519.464097798
Atomization free energy at 298.15 K (kcal/mol): -1407.798243739