Molecule SMILES: Cc1c(cc(=O)[nH]n1)F
Rotational constants A, B, C (GHz): 3.12469, 1.38436, 0.96506
Dipole moment mu (Debye): 2.9404
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0622
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1121.4391
Zero-point vibrational energy (Hartree): 0.101109
Internal energy at 0 K (Hartree): -478.018252
Internal energy at 298.15 K (Hartree): -478.010674
Enthalpy at 298.15 K (Hartree): -478.00973
Free energy at 298.15 K (Hartree): -478.050437
Heat capacity at 298.15 K (cal/mol K): 28.281
Atomization energy at 0 K (kcal/mol): -1463.3484779641
Atomization energy at 298.15 K (kcal/mol): -1471.036090723
Atomization enthalpy at 298.15 K (kcal/mol): -1478.740018716
Atomization free energy at 298.15 K (kcal/mol): -1366.932347623