Molecule SMILES: OC1=CC(=N)C(F)=NN1
Rotational constants A, B, C (GHz): 3.25877, 1.37462, 0.96804
Dipole moment mu (Debye): 4.9643
Isotropic polarizability alpha (Bohr^3): 67.34
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1088.8605
Zero-point vibrational energy (Hartree): 0.089693
Internal energy at 0 K (Hartree): -494.032364
Internal energy at 298.15 K (Hartree): -494.024856
Enthalpy at 298.15 K (Hartree): -494.023912
Free energy at 298.15 K (Hartree): -494.064292
Heat capacity at 298.15 K (cal/mol K): 28.462
Atomization energy at 0 K (kcal/mol): -1323.599713628
Atomization energy at 298.15 K (kcal/mol): -1330.442071764
Atomization enthalpy at 298.15 K (kcal/mol): -1337.553003752
Atomization free energy at 298.15 K (kcal/mol): -1233.3996874411