Molecule SMILES: c1ccc(c(c1)F)F
Rotational constants A, B, C (GHz): 3.28149, 2.23034, 1.32784
Dipole moment mu (Debye): 2.1211
Isotropic polarizability alpha (Bohr^3): 59.24
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 816.2049
Zero-point vibrational energy (Hartree): 0.08412
Internal energy at 0 K (Hartree): -430.651947
Internal energy at 298.15 K (Hartree): -430.64599
Enthalpy at 298.15 K (Hartree): -430.645046
Free energy at 298.15 K (Hartree): -430.682054
Heat capacity at 298.15 K (cal/mol K): 23.035
Atomization energy at 0 K (kcal/mol): -1338.3279773671
Atomization energy at 298.15 K (kcal/mol): -1345.2563042361
Atomization enthalpy at 298.15 K (kcal/mol): -1351.774867728
Atomization free energy at 298.15 K (kcal/mol): -1257.1239202041