Molecule SMILES: CC(C)(CC(F)(F)F)O
Rotational constants A, B, C (GHz): 2.67234, 1.06337, 1.04274
Dipole moment mu (Debye): 2.5084
Isotropic polarizability alpha (Bohr^3): 60.92
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1235.008
Zero-point vibrational energy (Hartree): 0.140927
Internal energy at 0 K (Hartree): -570.607745
Internal energy at 298.15 K (Hartree): -570.597781
Enthalpy at 298.15 K (Hartree): -570.596837
Free energy at 298.15 K (Hartree): -570.642962
Heat capacity at 298.15 K (cal/mol K): 36.558
Atomization energy at 0 K (kcal/mol): -1663.3123784311
Atomization energy at 298.15 K (kcal/mol): -1673.056965692
Atomization enthalpy at 298.15 K (kcal/mol): -1683.1328777051
Atomization free energy at 298.15 K (kcal/mol): -1542.3355458301