Molecule SMILES: NC1=COC(=N)C(F)=N1
Rotational constants A, B, C (GHz): 3.06359, 1.47345, 0.99606
Dipole moment mu (Debye): 4.221
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.142
Electronic spatial extent r2 (Bohr^2): 1077.5474
Zero-point vibrational energy (Hartree): 0.089347
Internal energy at 0 K (Hartree): -494.046033
Internal energy at 298.15 K (Hartree): -494.038515
Enthalpy at 298.15 K (Hartree): -494.03757
Free energy at 298.15 K (Hartree): -494.078139
Heat capacity at 298.15 K (cal/mol K): 28.398
Atomization energy at 0 K (kcal/mol): -1332.1771341491
Atomization energy at 298.15 K (kcal/mol): -1339.0132171951
Atomization enthalpy at 298.15 K (kcal/mol): -1346.123521674
Atomization free energy at 298.15 K (kcal/mol): -1242.0888045641