Molecule SMILES: C(CCO)CC(F)(F)F
Rotational constants A, B, C (GHz): 4.48111, 0.53421, 0.52786
Dipole moment mu (Debye): 2.1359
Isotropic polarizability alpha (Bohr^3): 61.78
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3436
Electronic spatial extent r2 (Bohr^2): 2005.3927
Zero-point vibrational energy (Hartree): 0.142684
Internal energy at 0 K (Hartree): -570.600312
Internal energy at 298.15 K (Hartree): -570.590317
Enthalpy at 298.15 K (Hartree): -570.589373
Free energy at 298.15 K (Hartree): -570.636847
Heat capacity at 298.15 K (cal/mol K): 34.617
Atomization energy at 0 K (kcal/mol): -1658.6481040341
Atomization energy at 298.15 K (kcal/mol): -1668.3732385161
Atomization enthalpy at 298.15 K (kcal/mol): -1678.4491505291
Atomization free energy at 298.15 K (kcal/mol): -1538.4983282951