Molecule SMILES: OC12CC3CC1C2O3
Rotational constants A, B, C (GHz): 3.84653, 2.1624, 2.12511
Dipole moment mu (Debye): 0.7075
Isotropic polarizability alpha (Bohr^3): 62.07
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 723.076
Zero-point vibrational energy (Hartree): 0.132846
Internal energy at 0 K (Hartree): -383.729384
Internal energy at 298.15 K (Hartree): -383.723467
Enthalpy at 298.15 K (Hartree): -383.722523
Free energy at 298.15 K (Hartree): -383.758939
Heat capacity at 298.15 K (cal/mol K): 24.947
Atomization energy at 0 K (kcal/mol): -1579.69743169
Atomization energy at 298.15 K (kcal/mol): -1590.205069895
Atomization enthalpy at 298.15 K (kcal/mol): -1599.095617407
Atomization free energy at 298.15 K (kcal/mol): -1471.230618513