Molecule SMILES: CCC(O)C(O)CC
Rotational constants A, B, C (GHz): 3.8895, 1.06535, 0.89106
Dipole moment mu (Debye): 0.0014
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1372.4974
Zero-point vibrational energy (Hartree): 0.197476
Internal energy at 0 K (Hartree): -387.347683
Internal energy at 298.15 K (Hartree): -387.337137
Enthalpy at 298.15 K (Hartree): -387.336193
Free energy at 298.15 K (Hartree): -387.38297
Heat capacity at 298.15 K (cal/mol K): 38.059
Atomization energy at 0 K (kcal/mol): -1966.6577591391
Atomization energy at 298.15 K (kcal/mol): -1979.591974647
Atomization enthalpy at 298.15 K (kcal/mol): -1992.040498189
Atomization free energy at 298.15 K (kcal/mol): -1821.674942234