Molecule SMILES: COC(C)C(F)(F)F
Rotational constants A, B, C (GHz): 2.69064, 1.77942, 1.37788
Dipole moment mu (Debye): 1.9443
Isotropic polarizability alpha (Bohr^3): 50.84
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.352
Electronic spatial extent r2 (Bohr^2): 921.658
Zero-point vibrational energy (Hartree): 0.113313
Internal energy at 0 K (Hartree): -531.304411
Internal energy at 298.15 K (Hartree): -531.295729
Enthalpy at 298.15 K (Hartree): -531.294785
Free energy at 298.15 K (Hartree): -531.338148
Heat capacity at 298.15 K (cal/mol K): 30.178
Atomization energy at 0 K (kcal/mol): -1377.158234287
Atomization energy at 298.15 K (kcal/mol): -1385.0410023451
Atomization enthalpy at 298.15 K (kcal/mol): -1393.3385538521
Atomization free energy at 298.15 K (kcal/mol): -1277.7507685431