Molecule SMILES: C(C=O)OCC(F)(F)F
Rotational constants A, B, C (GHz): 4.63553, 0.62971, 0.61897
Dipole moment mu (Debye): 1.9547
Isotropic polarizability alpha (Bohr^3): 52.64
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1679.7094
Zero-point vibrational energy (Hartree): 0.094012
Internal energy at 0 K (Hartree): -605.320525
Internal energy at 298.15 K (Hartree): -605.311179
Enthalpy at 298.15 K (Hartree): -605.310235
Free energy at 298.15 K (Hartree): -605.357031
Heat capacity at 298.15 K (cal/mol K): 30.679
Atomization energy at 0 K (kcal/mol): -1347.088630516
Atomization energy at 298.15 K (kcal/mol): -1353.6661798541
Atomization enthalpy at 298.15 K (kcal/mol): -1361.3701078471
Atomization free energy at 298.15 K (kcal/mol): -1253.406556888