Molecule SMILES: COC(C)CC(F)(F)F
Rotational constants A, B, C (GHz): 2.59846, 1.01861, 0.87389
Dipole moment mu (Debye): 2.6064
Isotropic polarizability alpha (Bohr^3): 61.69
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 1356.7183
Zero-point vibrational energy (Hartree): 0.141481
Internal energy at 0 K (Hartree): -570.594877
Internal energy at 298.15 K (Hartree): -570.584822
Enthalpy at 298.15 K (Hartree): -570.583878
Free energy at 298.15 K (Hartree): -570.631539
Heat capacity at 298.15 K (cal/mol K): 35.013
Atomization energy at 0 K (kcal/mol): -1655.2375926191
Atomization energy at 298.15 K (kcal/mol): -1664.925076561
Atomization enthalpy at 298.15 K (kcal/mol): -1675.000988574
Atomization free energy at 298.15 K (kcal/mol): -1535.1675105231