Molecule SMILES: O=C1CC2COC1CO2
Rotational constants A, B, C (GHz): 2.59223, 1.70617, 1.66719
Dipole moment mu (Debye): 2.2854
Isotropic polarizability alpha (Bohr^3): 67
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 912.1817
Zero-point vibrational energy (Hartree): 0.137987
Internal energy at 0 K (Hartree): -458.979545
Internal energy at 298.15 K (Hartree): -458.972513
Enthalpy at 298.15 K (Hartree): -458.971569
Free energy at 298.15 K (Hartree): -459.011094
Heat capacity at 298.15 K (cal/mol K): 27.601
Atomization energy at 0 K (kcal/mol): -1696.1518069281
Atomization energy at 298.15 K (kcal/mol): -1706.8483253421
Atomization enthalpy at 298.15 K (kcal/mol): -1716.33124135
Atomization free energy at 298.15 K (kcal/mol): -1579.55310462