Molecule SMILES: O=C1CC2OC1OC2=O
Rotational constants A, B, C (GHz): 3.23494, 1.51628, 1.49354
Dipole moment mu (Debye): 2.6417
Isotropic polarizability alpha (Bohr^3): 56.82
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 893.8104
Zero-point vibrational energy (Hartree): 0.090353
Internal energy at 0 K (Hartree): -493.746359
Internal energy at 298.15 K (Hartree): -493.739983
Enthalpy at 298.15 K (Hartree): -493.739039
Free energy at 298.15 K (Hartree): -493.777363
Heat capacity at 298.15 K (cal/mol K): 24.588
Atomization energy at 0 K (kcal/mol): -1413.8348803191
Atomization energy at 298.15 K (kcal/mol): -1421.388206152
Atomization enthalpy at 298.15 K (kcal/mol): -1428.4991381401
Atomization free energy at 298.15 K (kcal/mol): -1323.380085478