Molecule SMILES: FC1=COC=C(F)C1=N
Rotational constants A, B, C (GHz): 2.40851, 1.74307, 1.01123
Dipole moment mu (Debye): 3.4611
Isotropic polarizability alpha (Bohr^3): 62.47
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1020.473
Zero-point vibrational energy (Hartree): 0.077146
Internal energy at 0 K (Hartree): -521.876608
Internal energy at 298.15 K (Hartree): -521.869712
Enthalpy at 298.15 K (Hartree): -521.868768
Free energy at 298.15 K (Hartree): -521.908152
Heat capacity at 298.15 K (cal/mol K): 26.083
Atomization energy at 0 K (kcal/mol): -1290.1767017611
Atomization energy at 298.15 K (kcal/mol): -1296.5151701701
Atomization enthalpy at 298.15 K (kcal/mol): -1303.033106153
Atomization free energy at 298.15 K (kcal/mol): -1206.868606921