Molecule SMILES: Cc1c(nc(=O)[nH]n1)F
Rotational constants A, B, C (GHz): 3.1753, 1.44798, 1.00063
Dipole moment mu (Debye): 4.4251
Isotropic polarizability alpha (Bohr^3): 64.39
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0827
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1077.2554
Zero-point vibrational energy (Hartree): 0.089375
Internal energy at 0 K (Hartree): -494.075926
Internal energy at 298.15 K (Hartree): -494.068474
Enthalpy at 298.15 K (Hartree): -494.067529
Free energy at 298.15 K (Hartree): -494.108191
Heat capacity at 298.15 K (cal/mol K): 27.214
Atomization energy at 0 K (kcal/mol): -1350.935260686
Atomization energy at 298.15 K (kcal/mol): -1357.812759326
Atomization enthalpy at 298.15 K (kcal/mol): -1364.923063805
Atomization free energy at 298.15 K (kcal/mol): -1260.946705032