Molecule SMILES: CC1(O)C2OC(CO)C12
Rotational constants A, B, C (GHz): 3.47221, 1.07986, 0.99932
Dipole moment mu (Debye): 2.1208
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1240.7841
Zero-point vibrational energy (Hartree): 0.157342
Internal energy at 0 K (Hartree): -460.102899
Internal energy at 298.15 K (Hartree): -460.093831
Enthalpy at 298.15 K (Hartree): -460.092887
Free energy at 298.15 K (Hartree): -460.136467
Heat capacity at 298.15 K (cal/mol K): 34.665
Atomization energy at 0 K (kcal/mol): -1773.2149322001
Atomization energy at 298.15 K (kcal/mol): -1784.410947778
Atomization enthalpy at 298.15 K (kcal/mol): -1795.079855796
Atomization free energy at 298.15 K (kcal/mol): -1644.512208791