Molecule SMILES: O1C=C2N=CN=C2N=N1
Rotational constants A, B, C (GHz): 2.45165, 1.89934, 1.07022
Dipole moment mu (Debye): 0.7202
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): -0.1164
HOMO-LUMO gap (Hartree): 0.1519
Electronic spatial extent r2 (Bohr^2): 989.2289
Zero-point vibrational energy (Hartree): 0.066412
Internal energy at 0 K (Hartree): -447.733869
Internal energy at 298.15 K (Hartree): -447.726824
Enthalpy at 298.15 K (Hartree): -447.72588
Free energy at 298.15 K (Hartree): -447.765855
Heat capacity at 298.15 K (cal/mol K): 24.548
Atomization energy at 0 K (kcal/mol): -1221.265545908
Atomization energy at 298.15 K (kcal/mol): -1226.6213352231
Atomization enthalpy at 298.15 K (kcal/mol): -1232.546275201
Atomization free energy at 298.15 K (kcal/mol): -1144.333570017