Molecule SMILES: NC1=COC(F)=NC1=N
Rotational constants A, B, C (GHz): 3.36731, 1.40171, 0.99064
Dipole moment mu (Debye): 2.9067
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1069.9099
Zero-point vibrational energy (Hartree): 0.090504
Internal energy at 0 K (Hartree): -494.061969
Internal energy at 298.15 K (Hartree): -494.054749
Enthalpy at 298.15 K (Hartree): -494.053805
Free energy at 298.15 K (Hartree): -494.093638
Heat capacity at 298.15 K (cal/mol K): 27.725
Atomization energy at 0 K (kcal/mol): -1342.177117573
Atomization energy at 298.15 K (kcal/mol): -1349.200198301
Atomization enthalpy at 298.15 K (kcal/mol): -1356.311130289
Atomization free energy at 298.15 K (kcal/mol): -1251.814566555