Molecule SMILES: N=C1OC(=NC=N1)C#C
Rotational constants A, B, C (GHz): 3.74045, 1.33948, 0.98628
Dipole moment mu (Debye): 2.6273
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.099
HOMO-LUMO gap (Hartree): 0.1623
Electronic spatial extent r2 (Bohr^2): 1091.0372
Zero-point vibrational energy (Hartree): 0.077918
Internal energy at 0 K (Hartree): -431.656013
Internal energy at 298.15 K (Hartree): -431.648737
Enthalpy at 298.15 K (Hartree): -431.647793
Free energy at 298.15 K (Hartree): -431.688307
Heat capacity at 298.15 K (cal/mol K): 26.431
Atomization energy at 0 K (kcal/mol): -1321.014376548
Atomization energy at 298.15 K (kcal/mol): -1327.114391537
Atomization enthalpy at 298.15 K (kcal/mol): -1333.63232752
Atomization free energy at 298.15 K (kcal/mol): -1237.898299462