Molecule SMILES: CC1(C)OC1C(F)(F)F
Rotational constants A, B, C (GHz): 2.85468, 1.13894, 1.07551
Dipole moment mu (Debye): 2.5329
Isotropic polarizability alpha (Bohr^3): 58.09
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3543
Electronic spatial extent r2 (Bohr^2): 1167.3181
Zero-point vibrational energy (Hartree): 0.118042
Internal energy at 0 K (Hartree): -569.384296
Internal energy at 298.15 K (Hartree): -569.375126
Enthalpy at 298.15 K (Hartree): -569.374181
Free energy at 298.15 K (Hartree): -569.418893
Heat capacity at 298.15 K (cal/mol K): 32.968
Atomization energy at 0 K (kcal/mol): -1523.438739804
Atomization energy at 298.15 K (kcal/mol): -1531.904463723
Atomization enthalpy at 298.15 K (kcal/mol): -1540.793756217
Atomization free energy at 298.15 K (kcal/mol): -1415.4438133951