Molecule SMILES: Cc1c(=O)nc(on1)F
Rotational constants A, B, C (GHz): 3.30664, 1.42221, 1.00058
Dipole moment mu (Debye): 2.3063
Isotropic polarizability alpha (Bohr^3): 59.21
HOMO energy (Hartree): -0.279
LUMO energy (Hartree): -0.0834
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1059.6353
Zero-point vibrational energy (Hartree): 0.07572
Internal energy at 0 K (Hartree): -513.915587
Internal energy at 298.15 K (Hartree): -513.908134
Enthalpy at 298.15 K (Hartree): -513.907189
Free energy at 298.15 K (Hartree): -513.948056
Heat capacity at 298.15 K (cal/mol K): 26.652
Atomization energy at 0 K (kcal/mol): -1262.59203363
Atomization energy at 298.15 K (kcal/mol): -1268.580352017
Atomization enthalpy at 298.15 K (kcal/mol): -1275.097660491
Atomization free energy at 298.15 K (kcal/mol): -1179.469053945