Molecule SMILES: c1c(c(c(=O)on1)F)N
Rotational constants A, B, C (GHz): 2.35629, 1.90344, 1.05353
Dipole moment mu (Debye): 6.8108
Isotropic polarizability alpha (Bohr^3): 62.54
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0703
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 1006.2581
Zero-point vibrational energy (Hartree): 0.076651
Internal energy at 0 K (Hartree): -513.906762
Internal energy at 298.15 K (Hartree): -513.899306
Enthalpy at 298.15 K (Hartree): -513.898361
Free energy at 298.15 K (Hartree): -513.938692
Heat capacity at 298.15 K (cal/mol K): 27.801
Atomization energy at 0 K (kcal/mol): -1257.054266705
Atomization energy at 298.15 K (kcal/mol): -1263.0407025651
Atomization enthalpy at 298.15 K (kcal/mol): -1269.5580110391
Atomization free energy at 298.15 K (kcal/mol): -1173.593059669