Molecule SMILES: O=CCC1OCC1C=O
Rotational constants A, B, C (GHz): 2.59922, 1.09375, 0.82181
Dipole moment mu (Debye): 4.5886
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1348.9611
Zero-point vibrational energy (Hartree): 0.132818
Internal energy at 0 K (Hartree): -458.950671
Internal energy at 298.15 K (Hartree): -458.941316
Enthalpy at 298.15 K (Hartree): -458.940372
Free energy at 298.15 K (Hartree): -458.987226
Heat capacity at 298.15 K (cal/mol K): 31.274
Atomization energy at 0 K (kcal/mol): -1678.0331120621
Atomization energy at 298.15 K (kcal/mol): -1687.271927069
Atomization enthalpy at 298.15 K (kcal/mol): -1696.754843077
Atomization free energy at 298.15 K (kcal/mol): -1564.575719808