Molecule SMILES: CCC(O)(CO)COC
Rotational constants A, B, C (GHz): 2.49302, 1.04126, 0.87311
Dipole moment mu (Debye): 2.8229
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1466.7884
Zero-point vibrational energy (Hartree): 0.203374
Internal energy at 0 K (Hartree): -462.554117
Internal energy at 298.15 K (Hartree): -462.543042
Enthalpy at 298.15 K (Hartree): -462.542098
Free energy at 298.15 K (Hartree): -462.590298
Heat capacity at 298.15 K (cal/mol K): 40.228
Atomization energy at 0 K (kcal/mol): -2055.6730483341
Atomization energy at 298.15 K (kcal/mol): -2069.1638643251
Atomization enthalpy at 298.15 K (kcal/mol): -2082.2047563631
Atomization free energy at 298.15 K (kcal/mol): -1901.868082398