Molecule SMILES: c1c(c(cnc1F)F)O
Rotational constants A, B, C (GHz): 3.26857, 1.31564, 0.93806
Dipole moment mu (Debye): 2.7462
Isotropic polarizability alpha (Bohr^3): 59.71
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1081.1559
Zero-point vibrational energy (Hartree): 0.07741
Internal energy at 0 K (Hartree): -521.934169
Internal energy at 298.15 K (Hartree): -521.927379
Enthalpy at 298.15 K (Hartree): -521.926435
Free energy at 298.15 K (Hartree): -521.965487
Heat capacity at 298.15 K (cal/mol K): 26.046
Atomization energy at 0 K (kcal/mol): -1326.2967473101
Atomization energy at 298.15 K (kcal/mol): -1332.701731673
Atomization enthalpy at 298.15 K (kcal/mol): -1339.219667656
Atomization free energy at 298.15 K (kcal/mol): -1242.8468354361