Molecule SMILES: CC(CCO)C(F)(F)F
Rotational constants A, B, C (GHz): 2.83241, 0.85857, 0.76666
Dipole moment mu (Debye): 3.1695
Isotropic polarizability alpha (Bohr^3): 61.06
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3444
Electronic spatial extent r2 (Bohr^2): 1475.1082
Zero-point vibrational energy (Hartree): 0.142208
Internal energy at 0 K (Hartree): -570.600103
Internal energy at 298.15 K (Hartree): -570.590026
Enthalpy at 298.15 K (Hartree): -570.589082
Free energy at 298.15 K (Hartree): -570.636098
Heat capacity at 298.15 K (cal/mol K): 35.391
Atomization energy at 0 K (kcal/mol): -1658.5169546531
Atomization energy at 298.15 K (kcal/mol): -1668.190633397
Atomization enthalpy at 298.15 K (kcal/mol): -1678.26654541
Atomization free energy at 298.15 K (kcal/mol): -1538.028324054