Molecule SMILES: Cc1c(ncc(=O)[nH]1)F
Rotational constants A, B, C (GHz): 3.03119, 1.41613, 0.97105
Dipole moment mu (Debye): 3.8557
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.1545
Electronic spatial extent r2 (Bohr^2): 1110.2562
Zero-point vibrational energy (Hartree): 0.100952
Internal energy at 0 K (Hartree): -478.033924
Internal energy at 298.15 K (Hartree): -478.026268
Enthalpy at 298.15 K (Hartree): -478.025324
Free energy at 298.15 K (Hartree): -478.06635
Heat capacity at 298.15 K (cal/mol K): 28.308
Atomization energy at 0 K (kcal/mol): -1473.1827990121
Atomization energy at 298.15 K (kcal/mol): -1480.8214660691
Atomization enthalpy at 298.15 K (kcal/mol): -1488.5253940621
Atomization free energy at 298.15 K (kcal/mol): -1376.91789834