Molecule SMILES: O=COCC1C2CC1O2
Rotational constants A, B, C (GHz): 4.54022, 0.81368, 0.79304
Dipole moment mu (Debye): 3.9342
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1435.786
Zero-point vibrational energy (Hartree): 0.135012
Internal energy at 0 K (Hartree): -458.899931
Internal energy at 298.15 K (Hartree): -458.891828
Enthalpy at 298.15 K (Hartree): -458.890884
Free energy at 298.15 K (Hartree): -458.934419
Heat capacity at 298.15 K (cal/mol K): 29.232
Atomization energy at 0 K (kcal/mol): -1646.1933054021
Atomization energy at 298.15 K (kcal/mol): -1656.2177616771
Atomization enthalpy at 298.15 K (kcal/mol): -1665.700677685
Atomization free energy at 298.15 K (kcal/mol): -1531.438852045