Molecule SMILES: N=C1NN=CC(=N1)C#C
Rotational constants A, B, C (GHz): 3.68712, 1.28368, 0.95218
Dipole moment mu (Debye): 3.0334
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0937
HOMO-LUMO gap (Hartree): 0.1353
Electronic spatial extent r2 (Bohr^2): 1134.8087
Zero-point vibrational energy (Hartree): 0.090519
Internal energy at 0 K (Hartree): -411.75817
Internal energy at 298.15 K (Hartree): -411.750748
Enthalpy at 298.15 K (Hartree): -411.749804
Free energy at 298.15 K (Hartree): -411.790398
Heat capacity at 298.15 K (cal/mol K): 27.719
Atomization energy at 0 K (kcal/mol): -1372.847874966
Atomization energy at 298.15 K (kcal/mol): -1379.744826385
Atomization enthalpy at 298.15 K (kcal/mol): -1386.855758373
Atomization free energy at 298.15 K (kcal/mol): -1282.952818153