Molecule SMILES: c1cc(c(=O)[nH]c1)F
Rotational constants A, B, C (GHz): 3.31075, 2.32973, 1.36747
Dipole moment mu (Debye): 4.8183
Isotropic polarizability alpha (Bohr^3): 60.54
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 803.179
Zero-point vibrational energy (Hartree): 0.085572
Internal energy at 0 K (Hartree): -422.690097
Internal energy at 298.15 K (Hartree): -422.684041
Enthalpy at 298.15 K (Hartree): -422.683096
Free energy at 298.15 K (Hartree): -422.72031
Heat capacity at 298.15 K (cal/mol K): 23.222
Atomization energy at 0 K (kcal/mol): -1310.223104275
Atomization energy at 298.15 K (kcal/mol): -1317.088680244
Atomization enthalpy at 298.15 K (kcal/mol): -1323.606616227
Atomization free energy at 298.15 K (kcal/mol): -1228.690232396