Molecule SMILES: OCC1OC1C(F)(F)F
Rotational constants A, B, C (GHz): 3.22943, 1.00134, 0.93163
Dipole moment mu (Debye): 1.1141
Isotropic polarizability alpha (Bohr^3): 51.05
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3385
Electronic spatial extent r2 (Bohr^2): 1220.4148
Zero-point vibrational energy (Hartree): 0.095903
Internal energy at 0 K (Hartree): -605.295985
Internal energy at 298.15 K (Hartree): -605.28731
Enthalpy at 298.15 K (Hartree): -605.286366
Free energy at 298.15 K (Hartree): -605.330995
Heat capacity at 298.15 K (cal/mol K): 30.326
Atomization energy at 0 K (kcal/mol): -1331.6895596561
Atomization energy at 298.15 K (kcal/mol): -1338.688167533
Atomization enthalpy at 298.15 K (kcal/mol): -1346.3920955261
Atomization free energy at 298.15 K (kcal/mol): -1237.0687325641