Molecule SMILES: N=C1N=NOC(=N1)C#C
Rotational constants A, B, C (GHz): 2.33041, 0.89973, 0.66143
Dipole moment mu (Debye): 1.3249
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0739
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1535.2853
Zero-point vibrational energy (Hartree): 0.058362
Internal energy at 0 K (Hartree): -447.745318
Internal energy at 298.15 K (Hartree): -447.734111
Enthalpy at 298.15 K (Hartree): -447.733167
Free energy at 298.15 K (Hartree): -447.786853
Heat capacity at 298.15 K (cal/mol K): 33.353
Atomization energy at 0 K (kcal/mol): -1228.449896449
Atomization energy at 298.15 K (kcal/mol): -1231.193993306
Atomization enthalpy at 298.15 K (kcal/mol): -1237.118933284
Atomization free energy at 298.15 K (kcal/mol): -1157.510003999