Molecule SMILES: O=COC12CC1OC2
Rotational constants A, B, C (GHz): 6.07951, 1.25138, 1.15207
Dipole moment mu (Debye): 2.4418
Isotropic polarizability alpha (Bohr^3): 58.66
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 994.3941
Zero-point vibrational energy (Hartree): 0.105765
Internal energy at 0 K (Hartree): -419.638812
Internal energy at 298.15 K (Hartree): -419.631707
Enthalpy at 298.15 K (Hartree): -419.630763
Free energy at 298.15 K (Hartree): -419.670687
Heat capacity at 298.15 K (cal/mol K): 25.554
Atomization energy at 0 K (kcal/mol): -1386.529453693
Atomization energy at 298.15 K (kcal/mol): -1394.513878209
Atomization enthalpy at 298.15 K (kcal/mol): -1402.218433711
Atomization free energy at 298.15 K (kcal/mol): -1292.633399496