Molecule SMILES: c1c[nH]c(=O)c(c1F)N
Rotational constants A, B, C (GHz): 2.36703, 1.83424, 1.03445
Dipole moment mu (Debye): 2.7354
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.1718
Electronic spatial extent r2 (Bohr^2): 1041.8723
Zero-point vibrational energy (Hartree): 0.102511
Internal energy at 0 K (Hartree): -478.044067
Internal energy at 298.15 K (Hartree): -478.03665
Enthalpy at 298.15 K (Hartree): -478.035706
Free energy at 298.15 K (Hartree): -478.0757
Heat capacity at 298.15 K (cal/mol K): 29.022
Atomization energy at 0 K (kcal/mol): -1479.547622799
Atomization energy at 298.15 K (kcal/mol): -1487.3362645071
Atomization enthalpy at 298.15 K (kcal/mol): -1495.0401925
Atomization free energy at 298.15 K (kcal/mol): -1382.78510749