Molecule SMILES: c1c(onn1)C(F)(F)F
Rotational constants A, B, C (GHz): 3.66256, 1.21898, 1.08905
Dipole moment mu (Debye): 2.0386
Isotropic polarizability alpha (Bohr^3): 46.31
HOMO energy (Hartree): -0.3082
LUMO energy (Hartree): -0.0713
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1005.1565
Zero-point vibrational energy (Hartree): 0.050294
Internal energy at 0 K (Hartree): -599.07682
Internal energy at 298.15 K (Hartree): -599.069831
Enthalpy at 298.15 K (Hartree): -599.068887
Free energy at 298.15 K (Hartree): -599.109502
Heat capacity at 298.15 K (cal/mol K): 24.412
Atomization energy at 0 K (kcal/mol): -1033.97167966
Atomization energy at 298.15 K (kcal/mol): -1038.4734292261
Atomization enthalpy at 298.15 K (kcal/mol): -1043.8053731991
Atomization free energy at 298.15 K (kcal/mol): -964.2717449941