Molecule SMILES: OC1=CC(=N)C=C(F)N1
Rotational constants A, B, C (GHz): 1.89508, 1.82523, 0.93162
Dipole moment mu (Debye): 4.9643
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1138.8353
Zero-point vibrational energy (Hartree): 0.101361
Internal energy at 0 K (Hartree): -478.000132
Internal energy at 298.15 K (Hartree): -477.992546
Enthalpy at 298.15 K (Hartree): -477.991602
Free energy at 298.15 K (Hartree): -478.032103
Heat capacity at 298.15 K (cal/mol K): 29.304
Atomization energy at 0 K (kcal/mol): -1451.9780148841
Atomization energy at 298.15 K (kcal/mol): -1459.6606075711
Atomization enthalpy at 298.15 K (kcal/mol): -1467.3645355641
Atomization free energy at 298.15 K (kcal/mol): -1355.4275976171