Molecule SMILES: OC1C2COC1C(=O)C2
Rotational constants A, B, C (GHz): 2.88213, 1.5078, 1.45711
Dipole moment mu (Debye): 2.5767
Isotropic polarizability alpha (Bohr^3): 66.98
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 965.8987
Zero-point vibrational energy (Hartree): 0.13754
Internal energy at 0 K (Hartree): -458.980161
Internal energy at 298.15 K (Hartree): -458.972922
Enthalpy at 298.15 K (Hartree): -458.971978
Free energy at 298.15 K (Hartree): -459.011672
Heat capacity at 298.15 K (cal/mol K): 28.817
Atomization energy at 0 K (kcal/mol): -1696.5383524721
Atomization energy at 298.15 K (kcal/mol): -1707.104976523
Atomization enthalpy at 298.15 K (kcal/mol): -1716.587892531
Atomization free energy at 298.15 K (kcal/mol): -1579.915804822