Molecule SMILES: Cc1cc(=O)c(co1)F
Rotational constants A, B, C (GHz): 3.19593, 1.335, 0.94719
Dipole moment mu (Debye): 5.0116
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1145.2223
Zero-point vibrational energy (Hartree): 0.100036
Internal energy at 0 K (Hartree): -481.833647
Internal energy at 298.15 K (Hartree): -481.825961
Enthalpy at 298.15 K (Hartree): -481.825017
Free energy at 298.15 K (Hartree): -481.866018
Heat capacity at 298.15 K (cal/mol K): 28.405
Atomization energy at 0 K (kcal/mol): -1508.3822888581
Atomization energy at 298.15 K (kcal/mol): -1516.002758154
Atomization enthalpy at 298.15 K (kcal/mol): -1523.7066861471
Atomization free energy at 298.15 K (kcal/mol): -1412.443065357