Molecule SMILES: Cn1cc(c(=O)nc1)F
Rotational constants A, B, C (GHz): 3.09856, 1.40996, 0.975
Dipole moment mu (Debye): 8.1413
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1118.134
Zero-point vibrational energy (Hartree): 0.101344
Internal energy at 0 K (Hartree): -478.014024
Internal energy at 298.15 K (Hartree): -478.006314
Enthalpy at 298.15 K (Hartree): -478.005369
Free energy at 298.15 K (Hartree): -478.04675
Heat capacity at 298.15 K (cal/mol K): 27.864
Atomization energy at 0 K (kcal/mol): -1460.695369912
Atomization energy at 298.15 K (kcal/mol): -1468.300151483
Atomization enthalpy at 298.15 K (kcal/mol): -1476.003451967
Atomization free energy at 298.15 K (kcal/mol): -1364.61872194