Molecule SMILES: OC1=C(F)C(=N)OC=N1
Rotational constants A, B, C (GHz): 2.43009, 1.90187, 1.06689
Dipole moment mu (Debye): 4.0869
Isotropic polarizability alpha (Bohr^3): 63.44
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0529
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 995.341
Zero-point vibrational energy (Hartree): 0.077577
Internal energy at 0 K (Hartree): -513.933782
Internal energy at 298.15 K (Hartree): -513.926651
Enthalpy at 298.15 K (Hartree): -513.925707
Free energy at 298.15 K (Hartree): -513.965504
Heat capacity at 298.15 K (cal/mol K): 26.697
Atomization energy at 0 K (kcal/mol): -1274.009559885
Atomization energy at 298.15 K (kcal/mol): -1280.19993617
Atomization enthalpy at 298.15 K (kcal/mol): -1286.717872153
Atomization free energy at 298.15 K (kcal/mol): -1190.4178309771