Molecule SMILES: OC1=NOC(=N)C(F)=N1
Rotational constants A, B, C (GHz): 3.13539, 1.50621, 1.01744
Dipole moment mu (Debye): 1.8854
Isotropic polarizability alpha (Bohr^3): 58.42
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0931
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 1022.4685
Zero-point vibrational energy (Hartree): 0.065152
Internal energy at 0 K (Hartree): -529.944776
Internal energy at 298.15 K (Hartree): -529.937801
Enthalpy at 298.15 K (Hartree): -529.936856
Free energy at 298.15 K (Hartree): -529.97664
Heat capacity at 298.15 K (cal/mol K): 25.768
Atomization energy at 0 K (kcal/mol): -1132.3042224871
Atomization energy at 298.15 K (kcal/mol): -1137.703309923
Atomization enthalpy at 298.15 K (kcal/mol): -1143.627622392
Atomization free energy at 298.15 K (kcal/mol): -1055.178973824