Molecule SMILES: CC(C#N)N1N=NN=N1
Rotational constants A, B, C (GHz): 3.41783, 1.19995, 1.09728
Dipole moment mu (Debye): 4.6321
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.3339
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1091.7109
Zero-point vibrational energy (Hartree): 0.089231
Internal energy at 0 K (Hartree): -445.057594
Internal energy at 298.15 K (Hartree): -445.049799
Enthalpy at 298.15 K (Hartree): -445.048855
Free energy at 298.15 K (Hartree): -445.091208
Heat capacity at 298.15 K (cal/mol K): 26.664
Atomization energy at 0 K (kcal/mol): -1263.18816718
Atomization energy at 298.15 K (kcal/mol): -1269.849802724
Atomization enthalpy at 298.15 K (kcal/mol): -1276.960734712
Atomization free energy at 298.15 K (kcal/mol): -1173.546624003