Molecule SMILES: FC1=CC(=N)C(F)=CO1
Rotational constants A, B, C (GHz): 3.26102, 1.32746, 0.94342
Dipole moment mu (Debye): 2.5059
Isotropic polarizability alpha (Bohr^3): 61.89
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1079.5378
Zero-point vibrational energy (Hartree): 0.077157
Internal energy at 0 K (Hartree): -521.88809
Internal energy at 298.15 K (Hartree): -521.881236
Enthalpy at 298.15 K (Hartree): -521.880292
Free energy at 298.15 K (Hartree): -521.91962
Heat capacity at 298.15 K (cal/mol K): 25.95
Atomization energy at 0 K (kcal/mol): -1297.3817600991
Atomization energy at 298.15 K (kcal/mol): -1303.746583886
Atomization enthalpy at 298.15 K (kcal/mol): -1310.2645198691
Atomization free energy at 298.15 K (kcal/mol): -1214.064880133