Molecule SMILES: Cc1c([nH]c(=O)cn1)F
Rotational constants A, B, C (GHz): 3.02785, 1.42003, 0.9725
Dipole moment mu (Debye): 2.978
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1116.8931
Zero-point vibrational energy (Hartree): 0.100787
Internal energy at 0 K (Hartree): -478.031605
Internal energy at 298.15 K (Hartree): -478.02389
Enthalpy at 298.15 K (Hartree): -478.022946
Free energy at 298.15 K (Hartree): -478.064121
Heat capacity at 298.15 K (cal/mol K): 28.429
Atomization energy at 0 K (kcal/mol): -1471.727605641
Atomization energy at 298.15 K (kcal/mol): -1479.329249667
Atomization enthalpy at 298.15 K (kcal/mol): -1487.03317766
Atomization free energy at 298.15 K (kcal/mol): -1375.519180779