Molecule SMILES: CC(O)C12CC3C(O1)C23
Rotational constants A, B, C (GHz): 3.26535, 1.41687, 1.27483
Dipole moment mu (Debye): 2.2193
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1058.2421
Zero-point vibrational energy (Hartree): 0.158411
Internal energy at 0 K (Hartree): -422.958459
Internal energy at 298.15 K (Hartree): -422.950318
Enthalpy at 298.15 K (Hartree): -422.949374
Free energy at 298.15 K (Hartree): -422.991091
Heat capacity at 298.15 K (cal/mol K): 32.105
Atomization energy at 0 K (kcal/mol): -1819.2533850031
Atomization energy at 298.15 K (kcal/mol): -1831.0317289331
Atomization enthalpy at 298.15 K (kcal/mol): -1841.700636951
Atomization free energy at 298.15 K (kcal/mol): -1690.2193368421