Molecule SMILES: CC(C#C)N1N=NN=N1
Rotational constants A, B, C (GHz): 3.3704, 1.20308, 1.09282
Dipole moment mu (Debye): 4.9104
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2979
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1115.655
Zero-point vibrational energy (Hartree): 0.099771
Internal energy at 0 K (Hartree): -428.956819
Internal energy at 298.15 K (Hartree): -428.948691
Enthalpy at 298.15 K (Hartree): -428.947746
Free energy at 298.15 K (Hartree): -428.990657
Heat capacity at 298.15 K (cal/mol K): 28.566
Atomization energy at 0 K (kcal/mol): -1348.555119049
Atomization energy at 298.15 K (kcal/mol): -1355.896974349
Atomization enthalpy at 298.15 K (kcal/mol): -1363.600274833
Atomization free energy at 298.15 K (kcal/mol): -1252.6767639211