Molecule SMILES: Cn1cc(c(=O)nn1)F
Rotational constants A, B, C (GHz): 3.1084, 1.4356, 0.98822
Dipole moment mu (Debye): 7.3225
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1091.2131
Zero-point vibrational energy (Hartree): 0.088172
Internal energy at 0 K (Hartree): -494.009201
Internal energy at 298.15 K (Hartree): -494.00154
Enthalpy at 298.15 K (Hartree): -494.000595
Free energy at 298.15 K (Hartree): -494.041871
Heat capacity at 298.15 K (cal/mol K): 27.467
Atomization energy at 0 K (kcal/mol): -1309.0647226611
Atomization energy at 298.15 K (kcal/mol): -1315.81107192
Atomization enthalpy at 298.15 K (kcal/mol): -1322.921376399
Atomization free energy at 298.15 K (kcal/mol): -1219.330308152