Molecule SMILES: CC1(O)C2CC1(CO)O2
Rotational constants A, B, C (GHz): 2.67512, 1.30973, 1.25226
Dipole moment mu (Debye): 1.5871
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1116.2035
Zero-point vibrational energy (Hartree): 0.157426
Internal energy at 0 K (Hartree): -460.093898
Internal energy at 298.15 K (Hartree): -460.085041
Enthalpy at 298.15 K (Hartree): -460.084097
Free energy at 298.15 K (Hartree): -460.127171
Heat capacity at 298.15 K (cal/mol K): 34.278
Atomization energy at 0 K (kcal/mol): -1767.5667236911
Atomization energy at 298.15 K (kcal/mol): -1778.8951436681
Atomization enthalpy at 298.15 K (kcal/mol): -1789.564051686
Atomization free energy at 298.15 K (kcal/mol): -1638.6788851271