Molecule SMILES: C(C(F)(F)F)O
Rotational constants A, B, C (GHz): 5.33241, 2.85142, 2.80545
Dipole moment mu (Debye): 3.0238
Isotropic polarizability alpha (Bohr^3): 29.26
HOMO energy (Hartree): -0.2955
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.3488
Electronic spatial extent r2 (Bohr^2): 487.4189
Zero-point vibrational energy (Hartree): 0.057079
Internal energy at 0 K (Hartree): -452.728039
Internal energy at 298.15 K (Hartree): -452.721943
Enthalpy at 298.15 K (Hartree): -452.720999
Free energy at 298.15 K (Hartree): -452.758105
Heat capacity at 298.15 K (cal/mol K): 20.137
Atomization energy at 0 K (kcal/mol): -823.8609586631
Atomization energy at 298.15 K (kcal/mol): -828.033893513
Atomization enthalpy at 298.15 K (kcal/mol): -832.774724008
Atomization free energy at 298.15 K (kcal/mol): -767.146067734