Molecule SMILES: OCC1CC1C(F)(F)F
Rotational constants A, B, C (GHz): 3.05964, 1.00881, 0.91998
Dipole moment mu (Debye): 1.2168
Isotropic polarizability alpha (Bohr^3): 58.05
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.3394
Electronic spatial extent r2 (Bohr^2): 1256.0884
Zero-point vibrational energy (Hartree): 0.119854
Internal energy at 0 K (Hartree): -569.376251
Internal energy at 298.15 K (Hartree): -569.36725
Enthalpy at 298.15 K (Hartree): -569.366305
Free energy at 298.15 K (Hartree): -569.411272
Heat capacity at 298.15 K (cal/mol K): 32.087
Atomization energy at 0 K (kcal/mol): -1518.3904298991
Atomization energy at 298.15 K (kcal/mol): -1526.9622028391
Atomization enthalpy at 298.15 K (kcal/mol): -1535.8514953331
Atomization free energy at 298.15 K (kcal/mol): -1410.6615673061