Molecule SMILES: C1C2OC3CC(CO3)C12
Rotational constants A, B, C (GHz): 2.64474, 1.99055, 1.72519
Dipole moment mu (Debye): 2.5394
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 889.709
Zero-point vibrational energy (Hartree): 0.163207
Internal energy at 0 K (Hartree): -423.020488
Internal energy at 298.15 K (Hartree): -423.01401
Enthalpy at 298.15 K (Hartree): -423.013066
Free energy at 298.15 K (Hartree): -423.051015
Heat capacity at 298.15 K (cal/mol K): 27.645
Atomization energy at 0 K (kcal/mol): -1858.1771407641
Atomization energy at 298.15 K (kcal/mol): -1870.999032161
Atomization enthalpy at 298.15 K (kcal/mol): -1881.667940179
Atomization free energy at 298.15 K (kcal/mol): -1727.8221861581