Molecule SMILES: c1c(c(c(=O)on1)N)F
Rotational constants A, B, C (GHz): 2.39327, 1.8668, 1.04912
Dipole moment mu (Debye): 4.386
Isotropic polarizability alpha (Bohr^3): 63.01
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.1689
Electronic spatial extent r2 (Bohr^2): 1000.966
Zero-point vibrational energy (Hartree): 0.076706
Internal energy at 0 K (Hartree): -513.914654
Internal energy at 298.15 K (Hartree): -513.907228
Enthalpy at 298.15 K (Hartree): -513.906284
Free energy at 298.15 K (Hartree): -513.946532
Heat capacity at 298.15 K (cal/mol K): 27.722
Atomization energy at 0 K (kcal/mol): -1262.0065677331
Atomization energy at 298.15 K (kcal/mol): -1268.0118288631
Atomization enthalpy at 298.15 K (kcal/mol): -1274.5297648461
Atomization free energy at 298.15 K (kcal/mol): -1178.5127302291