Molecule SMILES: OC1COCOCC1=O
Rotational constants A, B, C (GHz): 2.00624, 1.76946, 1.36204
Dipole moment mu (Debye): 3.0192
Isotropic polarizability alpha (Bohr^3): 64.54
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1013.9334
Zero-point vibrational energy (Hartree): 0.136066
Internal energy at 0 K (Hartree): -496.091273
Internal energy at 298.15 K (Hartree): -496.082886
Enthalpy at 298.15 K (Hartree): -496.081942
Free energy at 298.15 K (Hartree): -496.124565
Heat capacity at 298.15 K (cal/mol K): 30.855
Atomization energy at 0 K (kcal/mol): -1629.5862797171
Atomization energy at 298.15 K (kcal/mol): -1639.431895927
Atomization enthalpy at 298.15 K (kcal/mol): -1648.914811935
Atomization free energy at 298.15 K (kcal/mol): -1513.825301924