Molecule SMILES: O=C1CCCC2CC1O2
Rotational constants A, B, C (GHz): 2.50063, 1.78004, 1.3024
Dipole moment mu (Debye): 3.0399
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1016.2334
Zero-point vibrational energy (Hartree): 0.16166
Internal energy at 0 K (Hartree): -423.042669
Internal energy at 298.15 K (Hartree): -423.035298
Enthalpy at 298.15 K (Hartree): -423.034354
Free energy at 298.15 K (Hartree): -423.07436
Heat capacity at 298.15 K (cal/mol K): 29.531
Atomization energy at 0 K (kcal/mol): -1872.0959178931
Atomization energy at 298.15 K (kcal/mol): -1884.357443753
Atomization enthalpy at 298.15 K (kcal/mol): -1895.026351771
Atomization free energy at 298.15 K (kcal/mol): -1742.471383763