Molecule SMILES: OC1=NC(=N)C(F)=CN1
Rotational constants A, B, C (GHz): 3.22877, 1.40284, 0.97794
Dipole moment mu (Debye): 5.5215
Isotropic polarizability alpha (Bohr^3): 65.61
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1077.3183
Zero-point vibrational energy (Hartree): 0.090682
Internal energy at 0 K (Hartree): -494.070983
Internal energy at 298.15 K (Hartree): -494.063697
Enthalpy at 298.15 K (Hartree): -494.062752
Free energy at 298.15 K (Hartree): -494.102796
Heat capacity at 298.15 K (cal/mol K): 27.801
Atomization energy at 0 K (kcal/mol): -1347.833483699
Atomization energy at 298.15 K (kcal/mol): -1354.815148833
Atomization enthalpy at 298.15 K (kcal/mol): -1361.925453312
Atomization free energy at 298.15 K (kcal/mol): -1257.561293977