Molecule SMILES: C1C2OC2C2=NC=NN12
Rotational constants A, B, C (GHz): 4.16665, 1.68206, 1.30508
Dipole moment mu (Debye): 3.4544
Isotropic polarizability alpha (Bohr^3): 65.75
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 902.874
Zero-point vibrational energy (Hartree): 0.105121
Internal energy at 0 K (Hartree): -432.867813
Internal energy at 298.15 K (Hartree): -432.861897
Enthalpy at 298.15 K (Hartree): -432.860953
Free energy at 298.15 K (Hartree): -432.898179
Heat capacity at 298.15 K (cal/mol K): 23.179
Atomization energy at 0 K (kcal/mol): -1453.5781628341
Atomization energy at 298.15 K (kcal/mol): -1462.308695551
Atomization enthalpy at 298.15 K (kcal/mol): -1470.012623544
Atomization free energy at 298.15 K (kcal/mol): -1355.8812866241