Molecule SMILES: Cc1cc(nc(=O)o1)F
Rotational constants A, B, C (GHz): 2.09963, 1.78436, 0.97039
Dipole moment mu (Debye): 5.8801
Isotropic polarizability alpha (Bohr^3): 64.41
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1103.6934
Zero-point vibrational energy (Hartree): 0.087942
Internal energy at 0 K (Hartree): -497.922295
Internal energy at 298.15 K (Hartree): -497.914717
Enthalpy at 298.15 K (Hartree): -497.913773
Free energy at 298.15 K (Hartree): -497.954872
Heat capacity at 298.15 K (cal/mol K): 27.425
Atomization energy at 0 K (kcal/mol): -1415.4055353461
Atomization energy at 298.15 K (kcal/mol): -1422.2045953611
Atomization enthalpy at 298.15 K (kcal/mol): -1429.3155273491
Atomization free energy at 298.15 K (kcal/mol): -1325.9729526661