Molecule SMILES: N=C1C=C(ON=N1)C#C
Rotational constants A, B, C (GHz): 3.87727, 1.22538, 0.93111
Dipole moment mu (Debye): 2.2069
Isotropic polarizability alpha (Bohr^3): 80.11
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0876
HOMO-LUMO gap (Hartree): 0.162
Electronic spatial extent r2 (Bohr^2): 1142.5243
Zero-point vibrational energy (Hartree): 0.075244
Internal energy at 0 K (Hartree): -431.582042
Internal energy at 298.15 K (Hartree): -431.574251
Enthalpy at 298.15 K (Hartree): -431.573307
Free energy at 298.15 K (Hartree): -431.61478
Heat capacity at 298.15 K (cal/mol K): 28.391
Atomization energy at 0 K (kcal/mol): -1274.596908309
Atomization energy at 298.15 K (kcal/mol): -1280.373756163
Atomization enthalpy at 298.15 K (kcal/mol): -1286.891692146
Atomization free energy at 298.15 K (kcal/mol): -1191.759445219