Molecule SMILES: CCCOCC(F)(F)F
Rotational constants A, B, C (GHz): 4.45669, 0.59932, 0.59088
Dipole moment mu (Debye): 2.8304
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3492
Electronic spatial extent r2 (Bohr^2): 1887.4675
Zero-point vibrational energy (Hartree): 0.141899
Internal energy at 0 K (Hartree): -570.591512
Internal energy at 298.15 K (Hartree): -570.581471
Enthalpy at 298.15 K (Hartree): -570.580526
Free energy at 298.15 K (Hartree): -570.628468
Heat capacity at 298.15 K (cal/mol K): 34.259
Atomization energy at 0 K (kcal/mol): -1653.1260248341
Atomization energy at 298.15 K (kcal/mol): -1662.822293902
Atomization enthalpy at 298.15 K (kcal/mol): -1672.897578406
Atomization free energy at 298.15 K (kcal/mol): -1533.2404303841