Molecule SMILES: c1c(c[nH]c(=O)c1F)N
Rotational constants A, B, C (GHz): 3.04182, 1.36801, 0.94495
Dipole moment mu (Debye): 5.8291
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.1949
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.1592
Electronic spatial extent r2 (Bohr^2): 1133.8176
Zero-point vibrational energy (Hartree): 0.1021
Internal energy at 0 K (Hartree): -478.027708
Internal energy at 298.15 K (Hartree): -478.020098
Enthalpy at 298.15 K (Hartree): -478.019154
Free energy at 298.15 K (Hartree): -478.059692
Heat capacity at 298.15 K (cal/mol K): 29.184
Atomization energy at 0 K (kcal/mol): -1469.2822030681
Atomization energy at 298.15 K (kcal/mol): -1476.949735539
Atomization enthalpy at 298.15 K (kcal/mol): -1484.653663532
Atomization free energy at 298.15 K (kcal/mol): -1372.739943418