Molecule SMILES: O=C1NN=NC(=C1)C#N
Rotational constants A, B, C (GHz): 3.81357, 1.24479, 0.93847
Dipole moment mu (Debye): 2.6737
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.2866
LUMO energy (Hartree): -0.12
HOMO-LUMO gap (Hartree): 0.1666
Electronic spatial extent r2 (Bohr^2): 1104.1795
Zero-point vibrational energy (Hartree): 0.06732
Internal energy at 0 K (Hartree): -447.734831
Internal energy at 298.15 K (Hartree): -447.727987
Enthalpy at 298.15 K (Hartree): -447.727043
Free energy at 298.15 K (Hartree): -447.766506
Heat capacity at 298.15 K (cal/mol K): 24.783
Atomization energy at 0 K (kcal/mol): -1221.869209566
Atomization energy at 298.15 K (kcal/mol): -1227.35112819
Atomization enthalpy at 298.15 K (kcal/mol): -1233.276068168
Atomization free energy at 298.15 K (kcal/mol): -1144.742078376