Molecule SMILES: OC1=CNC(=N)C(F)=N1
Rotational constants A, B, C (GHz): 3.08667, 1.44473, 0.98411
Dipole moment mu (Debye): 1.9814
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.1945
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.1386
Electronic spatial extent r2 (Bohr^2): 1078.0476
Zero-point vibrational energy (Hartree): 0.090165
Internal energy at 0 K (Hartree): -494.065496
Internal energy at 298.15 K (Hartree): -494.058191
Enthalpy at 298.15 K (Hartree): -494.057247
Free energy at 298.15 K (Hartree): -494.097241
Heat capacity at 298.15 K (cal/mol K): 28.102
Atomization energy at 0 K (kcal/mol): -1344.390341816
Atomization energy at 298.15 K (kcal/mol): -1351.3600842791
Atomization enthalpy at 298.15 K (kcal/mol): -1358.4710162671
Atomization free energy at 298.15 K (kcal/mol): -1254.075481482