Molecule SMILES: CC1=C(F)OC(=N)C=N1
Rotational constants A, B, C (GHz): 3.01522, 1.47215, 0.99529
Dipole moment mu (Debye): 1.6764
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.069
HOMO-LUMO gap (Hartree): 0.159
Electronic spatial extent r2 (Bohr^2): 1104.4304
Zero-point vibrational energy (Hartree): 0.099997
Internal energy at 0 K (Hartree): -477.995142
Internal energy at 298.15 K (Hartree): -477.987381
Enthalpy at 298.15 K (Hartree): -477.986437
Free energy at 298.15 K (Hartree): -478.027714
Heat capacity at 298.15 K (cal/mol K): 28.515
Atomization energy at 0 K (kcal/mol): -1448.846744974
Atomization energy at 298.15 K (kcal/mol): -1456.4195235861
Atomization enthalpy at 298.15 K (kcal/mol): -1464.1234515791
Atomization free energy at 298.15 K (kcal/mol): -1352.673460616