Molecule SMILES: O1C=C2C=NC=C2N=N1
Rotational constants A, B, C (GHz): 2.42971, 1.80552, 1.03581
Dipole moment mu (Debye): 1.2399
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0962
HOMO-LUMO gap (Hartree): 0.1556
Electronic spatial extent r2 (Bohr^2): 1029.4336
Zero-point vibrational energy (Hartree): 0.07805
Internal energy at 0 K (Hartree): -431.677395
Internal energy at 298.15 K (Hartree): -431.670169
Enthalpy at 298.15 K (Hartree): -431.669225
Free energy at 298.15 K (Hartree): -431.709526
Heat capacity at 298.15 K (cal/mol K): 25.662
Atomization energy at 0 K (kcal/mol): -1334.431773986
Atomization energy at 298.15 K (kcal/mol): -1340.563164425
Atomization enthalpy at 298.15 K (kcal/mol): -1347.081100408
Atomization free energy at 298.15 K (kcal/mol): -1251.213412933