Molecule SMILES: OCC(O)CC(F)(F)F
Rotational constants A, B, C (GHz): 2.60398, 0.95394, 0.81859
Dipole moment mu (Debye): 2.0024
Isotropic polarizability alpha (Bohr^3): 53.99
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1363.4472
Zero-point vibrational energy (Hartree): 0.11868
Internal energy at 0 K (Hartree): -606.525245
Internal energy at 298.15 K (Hartree): -606.515551
Enthalpy at 298.15 K (Hartree): -606.514607
Free energy at 298.15 K (Hartree): -606.560879
Heat capacity at 298.15 K (cal/mol K): 34.095
Atomization energy at 0 K (kcal/mol): -1475.2096530821
Atomization energy at 298.15 K (kcal/mol): -1483.345934776
Atomization enthalpy at 298.15 K (kcal/mol): -1492.235854779
Atomization free energy at 298.15 K (kcal/mol): -1367.6094298341