Molecule SMILES: OC1=NC(F)=NC(=N)N1
Rotational constants A, B, C (GHz): 2.03539, 1.97179, 1.00154
Dipole moment mu (Debye): 3.6486
Isotropic polarizability alpha (Bohr^3): 60.49
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1044.1873
Zero-point vibrational energy (Hartree): 0.079858
Internal energy at 0 K (Hartree): -510.15921
Internal energy at 298.15 K (Hartree): -510.152418
Enthalpy at 298.15 K (Hartree): -510.151473
Free energy at 298.15 K (Hartree): -510.190746
Heat capacity at 298.15 K (cal/mol K): 25.637
Atomization energy at 0 K (kcal/mol): -1254.592548898
Atomization energy at 298.15 K (kcal/mol): -1260.995023225
Atomization enthalpy at 298.15 K (kcal/mol): -1267.512331699
Atomization free energy at 298.15 K (kcal/mol): -1170.52391315