Molecule SMILES: OC1C2CCC3(CO3)C12
Rotational constants A, B, C (GHz): 2.56338, 1.72104, 1.39317
Dipole moment mu (Debye): 2.7284
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 999.9556
Zero-point vibrational energy (Hartree): 0.160353
Internal energy at 0 K (Hartree): -422.9988
Internal energy at 298.15 K (Hartree): -422.991096
Enthalpy at 298.15 K (Hartree): -422.990152
Free energy at 298.15 K (Hartree): -423.030874
Heat capacity at 298.15 K (cal/mol K): 30.94
Atomization energy at 0 K (kcal/mol): -1844.5677255721
Atomization energy at 298.15 K (kcal/mol): -1856.6202909351
Atomization enthalpy at 298.15 K (kcal/mol): -1867.289198953
Atomization free energy at 298.15 K (kcal/mol): -1715.183527389