Molecule SMILES: N=C1N=CNC(=N1)C#C
Rotational constants A, B, C (GHz): 3.80322, 1.28062, 0.95803
Dipole moment mu (Debye): 6.9569
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 1130.0061
Zero-point vibrational energy (Hartree): 0.09062
Internal energy at 0 K (Hartree): -411.782551
Internal energy at 298.15 K (Hartree): -411.77499
Enthalpy at 298.15 K (Hartree): -411.774046
Free energy at 298.15 K (Hartree): -411.815394
Heat capacity at 298.15 K (cal/mol K): 27.79
Atomization energy at 0 K (kcal/mol): -1388.147171895
Atomization energy at 298.15 K (kcal/mol): -1394.956899563
Atomization enthalpy at 298.15 K (kcal/mol): -1402.067831551
Atomization free energy at 298.15 K (kcal/mol): -1298.638033117