Molecule SMILES: CCC(O)C1(O)COC1
Rotational constants A, B, C (GHz): 2.736, 1.06285, 1.00309
Dipole moment mu (Debye): 1.9932
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0505
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1325.3776
Zero-point vibrational energy (Hartree): 0.180381
Internal energy at 0 K (Hartree): -461.339107
Internal energy at 298.15 K (Hartree): -461.329093
Enthalpy at 298.15 K (Hartree): -461.328149
Free energy at 298.15 K (Hartree): -461.374045
Heat capacity at 298.15 K (cal/mol K): 37.029
Atomization energy at 0 K (kcal/mol): -1921.0949581581
Atomization energy at 298.15 K (kcal/mol): -1933.47445571
Atomization enthalpy at 298.15 K (kcal/mol): -1945.329355738
Atomization free energy at 298.15 K (kcal/mol): -1779.8809603071