Molecule SMILES: Cc1cc(c(=O)oc1)F
Rotational constants A, B, C (GHz): 3.03739, 1.37572, 0.95246
Dipole moment mu (Debye): 5.2175
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.1748
Electronic spatial extent r2 (Bohr^2): 1145.3963
Zero-point vibrational energy (Hartree): 0.099913
Internal energy at 0 K (Hartree): -481.846171
Internal energy at 298.15 K (Hartree): -481.838504
Enthalpy at 298.15 K (Hartree): -481.83756
Free energy at 298.15 K (Hartree): -481.878492
Heat capacity at 298.15 K (cal/mol K): 28.433
Atomization energy at 0 K (kcal/mol): -1516.2412115741
Atomization energy at 298.15 K (kcal/mol): -1523.873603541
Atomization enthalpy at 298.15 K (kcal/mol): -1531.577531534
Atomization free energy at 298.15 K (kcal/mol): -1420.270612623