Molecule SMILES: O=C1CC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.62433, 2.08119, 1.492
Dipole moment mu (Debye): 1.2277
Isotropic polarizability alpha (Bohr^3): 54.99
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 783.9302
Zero-point vibrational energy (Hartree): 0.083104
Internal energy at 0 K (Hartree): -418.491235
Internal energy at 298.15 K (Hartree): -418.484925
Enthalpy at 298.15 K (Hartree): -418.483981
Free energy at 298.15 K (Hartree): -418.521952
Heat capacity at 298.15 K (cal/mol K): 23.449
Atomization energy at 0 K (kcal/mol): -1294.2661779141
Atomization energy at 298.15 K (kcal/mol): -1300.972366597
Atomization enthalpy at 298.15 K (kcal/mol): -1307.4909300891
Atomization free energy at 298.15 K (kcal/mol): -1213.014430067