Molecule SMILES: N=C1NN=NC(=C1)C#N
Rotational constants A, B, C (GHz): 3.73683, 1.25066, 0.93705
Dipole moment mu (Debye): 4.6964
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.1084
HOMO-LUMO gap (Hartree): 0.155
Electronic spatial extent r2 (Bohr^2): 1126.273
Zero-point vibrational energy (Hartree): 0.079317
Internal energy at 0 K (Hartree): -427.831432
Internal energy at 298.15 K (Hartree): -427.824371
Enthalpy at 298.15 K (Hartree): -427.823427
Free energy at 298.15 K (Hartree): -427.863254
Heat capacity at 298.15 K (cal/mol K): 26.001
Atomization energy at 0 K (kcal/mol): -1270.21626798
Atomization energy at 298.15 K (kcal/mol): -1276.450569895
Atomization enthalpy at 298.15 K (kcal/mol): -1282.968505878
Atomization free energy at 298.15 K (kcal/mol): -1186.44381648