Molecule SMILES: OC12CC(C1)OC(=O)C2
Rotational constants A, B, C (GHz): 3.01059, 1.54104, 1.2221
Dipole moment mu (Debye): 3.5496
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1014.2312
Zero-point vibrational energy (Hartree): 0.136677
Internal energy at 0 K (Hartree): -458.993286
Internal energy at 298.15 K (Hartree): -458.985928
Enthalpy at 298.15 K (Hartree): -458.984983
Free energy at 298.15 K (Hartree): -459.024846
Heat capacity at 298.15 K (cal/mol K): 29.632
Atomization energy at 0 K (kcal/mol): -1704.7744080971
Atomization energy at 298.15 K (kcal/mol): -1715.2663585771
Atomization enthalpy at 298.15 K (kcal/mol): -1724.7486470761
Atomization free energy at 298.15 K (kcal/mol): -1588.1826083881