Molecule SMILES: OCCC(O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.0015, 0.85643, 0.77481
Dipole moment mu (Debye): 2.1123
Isotropic polarizability alpha (Bohr^3): 54.19
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3406
Electronic spatial extent r2 (Bohr^2): 1430.6486
Zero-point vibrational energy (Hartree): 0.118668
Internal energy at 0 K (Hartree): -606.523381
Internal energy at 298.15 K (Hartree): -606.51363
Enthalpy at 298.15 K (Hartree): -606.512686
Free energy at 298.15 K (Hartree): -606.559003
Heat capacity at 298.15 K (cal/mol K): 34.058
Atomization energy at 0 K (kcal/mol): -1474.0399763061
Atomization energy at 298.15 K (kcal/mol): -1482.1404899871
Atomization enthalpy at 298.15 K (kcal/mol): -1491.0304099901
Atomization free energy at 298.15 K (kcal/mol): -1366.4322229501