Molecule SMILES: c1c(c(=O)c(co1)F)N
Rotational constants A, B, C (GHz): 2.401, 1.8046, 1.03126
Dipole moment mu (Debye): 3.9596
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1033.8508
Zero-point vibrational energy (Hartree): 0.089597
Internal energy at 0 K (Hartree): -497.880789
Internal energy at 298.15 K (Hartree): -497.873464
Enthalpy at 298.15 K (Hartree): -497.87252
Free energy at 298.15 K (Hartree): -497.912474
Heat capacity at 298.15 K (cal/mol K): 28.083
Atomization energy at 0 K (kcal/mol): -1389.360146792
Atomization energy at 298.15 K (kcal/mol): -1396.317966584
Atomization enthalpy at 298.15 K (kcal/mol): -1403.428898572
Atomization free energy at 298.15 K (kcal/mol): -1299.367826084