Molecule SMILES: c1c(c(oc(=O)n1)F)F
Rotational constants A, B, C (GHz): 3.11071, 1.44056, 0.9846
Dipole moment mu (Debye): 3.3044
Isotropic polarizability alpha (Bohr^3): 54.67
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0939
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 1019.7545
Zero-point vibrational energy (Hartree): 0.051562
Internal energy at 0 K (Hartree): -557.844319
Internal energy at 298.15 K (Hartree): -557.837288
Enthalpy at 298.15 K (Hartree): -557.836344
Free energy at 298.15 K (Hartree): -557.87633
Heat capacity at 298.15 K (cal/mol K): 25.063
Atomization energy at 0 K (kcal/mol): -1133.5818308111
Atomization energy at 298.15 K (kcal/mol): -1138.057852508
Atomization enthalpy at 298.15 K (kcal/mol): -1143.3897964811
Atomization free energy at 298.15 K (kcal/mol): -1063.6817207741