Molecule SMILES: OC1=NC(F)=NOC1=N
Rotational constants A, B, C (GHz): 3.15936, 1.48879, 1.01194
Dipole moment mu (Debye): 2.049
Isotropic polarizability alpha (Bohr^3): 58.43
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0881
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1020.2302
Zero-point vibrational energy (Hartree): 0.065349
Internal energy at 0 K (Hartree): -529.9484
Internal energy at 298.15 K (Hartree): -529.9415
Enthalpy at 298.15 K (Hartree): -529.940556
Free energy at 298.15 K (Hartree): -529.980259
Heat capacity at 298.15 K (cal/mol K): 25.508
Atomization energy at 0 K (kcal/mol): -1134.578315103
Atomization energy at 298.15 K (kcal/mol): -1140.024465714
Atomization enthalpy at 298.15 K (kcal/mol): -1145.949405692
Atomization free energy at 298.15 K (kcal/mol): -1057.4499288951