Molecule SMILES: OC1CC2OC2C1=O
Rotational constants A, B, C (GHz): 3.23642, 2.26285, 1.53718
Dipole moment mu (Debye): 3.0609
Isotropic polarizability alpha (Bohr^3): 57.19
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 797.1641
Zero-point vibrational energy (Hartree): 0.107091
Internal energy at 0 K (Hartree): -419.671725
Internal energy at 298.15 K (Hartree): -419.664938
Enthalpy at 298.15 K (Hartree): -419.663994
Free energy at 298.15 K (Hartree): -419.702969
Heat capacity at 298.15 K (cal/mol K): 25.416
Atomization energy at 0 K (kcal/mol): -1407.18265741
Atomization energy at 298.15 K (kcal/mol): -1415.366629788
Atomization enthalpy at 298.15 K (kcal/mol): -1423.07118529
Atomization free energy at 298.15 K (kcal/mol): -1312.890645034