Molecule SMILES: CCC1(CO1)C(F)(F)F
Rotational constants A, B, C (GHz): 2.08208, 1.59327, 1.21848
Dipole moment mu (Debye): 2.2623
Isotropic polarizability alpha (Bohr^3): 57.47
HOMO energy (Hartree): -0.2867
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3578
Electronic spatial extent r2 (Bohr^2): 1059.9147
Zero-point vibrational energy (Hartree): 0.119149
Internal energy at 0 K (Hartree): -569.378676
Internal energy at 298.15 K (Hartree): -569.369834
Enthalpy at 298.15 K (Hartree): -569.36889
Free energy at 298.15 K (Hartree): -569.412908
Heat capacity at 298.15 K (cal/mol K): 32.03
Atomization energy at 0 K (kcal/mol): -1519.9121392241
Atomization energy at 298.15 K (kcal/mol): -1528.583686095
Atomization enthalpy at 298.15 K (kcal/mol): -1537.473606098
Atomization free energy at 298.15 K (kcal/mol): -1411.6881720301