Molecule SMILES: c1c[nH]c(c(c1=O)N)F
Rotational constants A, B, C (GHz): 2.36375, 1.82915, 1.03243
Dipole moment mu (Debye): 5.0866
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1044.1974
Zero-point vibrational energy (Hartree): 0.102188
Internal energy at 0 K (Hartree): -478.025552
Internal energy at 298.15 K (Hartree): -478.017957
Enthalpy at 298.15 K (Hartree): -478.017012
Free energy at 298.15 K (Hartree): -478.057339
Heat capacity at 298.15 K (cal/mol K): 29.4
Atomization energy at 0 K (kcal/mol): -1467.929293664
Atomization energy at 298.15 K (kcal/mol): -1475.6062387701
Atomization enthalpy at 298.15 K (kcal/mol): -1483.309539254
Atomization free energy at 298.15 K (kcal/mol): -1371.263414741