Molecule SMILES: c1c(c(=O)[nH]c(n1)N)F
Rotational constants A, B, C (GHz): 3.21773, 1.39556, 0.97424
Dipole moment mu (Debye): 5.1488
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1085.7816
Zero-point vibrational energy (Hartree): 0.090827
Internal energy at 0 K (Hartree): -494.099582
Internal energy at 298.15 K (Hartree): -494.092267
Enthalpy at 298.15 K (Hartree): -494.091323
Free energy at 298.15 K (Hartree): -494.13131
Heat capacity at 298.15 K (cal/mol K): 27.892
Atomization energy at 0 K (kcal/mol): -1365.77961359
Atomization energy at 298.15 K (kcal/mol): -1372.743080963
Atomization enthalpy at 298.15 K (kcal/mol): -1379.854012951
Atomization free energy at 298.15 K (kcal/mol): -1275.454085603