Molecule SMILES: c1c(=O)[nH]c(c(n1)N)F
Rotational constants A, B, C (GHz): 3.06249, 1.43533, 0.97843
Dipole moment mu (Debye): 3.6379
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.1403
Electronic spatial extent r2 (Bohr^2): 1083.9838
Zero-point vibrational energy (Hartree): 0.08988
Internal energy at 0 K (Hartree): -494.077949
Internal energy at 298.15 K (Hartree): -494.070432
Enthalpy at 298.15 K (Hartree): -494.069488
Free energy at 298.15 K (Hartree): -494.109937
Heat capacity at 298.15 K (cal/mol K): 28.33
Atomization energy at 0 K (kcal/mol): -1352.204711393
Atomization energy at 298.15 K (kcal/mol): -1359.041421948
Atomization enthalpy at 298.15 K (kcal/mol): -1366.152353936
Atomization free energy at 298.15 K (kcal/mol): -1262.042335746