Molecule SMILES: CC1C2OC(C3CO3)C12
Rotational constants A, B, C (GHz): 2.89604, 1.44308, 1.19658
Dipole moment mu (Debye): 2.0103
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1096.547
Zero-point vibrational energy (Hartree): 0.158627
Internal energy at 0 K (Hartree): -422.951705
Internal energy at 298.15 K (Hartree): -422.943468
Enthalpy at 298.15 K (Hartree): -422.942524
Free energy at 298.15 K (Hartree): -422.984698
Heat capacity at 298.15 K (cal/mol K): 31.266
Atomization energy at 0 K (kcal/mol): -1815.0151892171
Atomization energy at 298.15 K (kcal/mol): -1826.733292283
Atomization enthalpy at 298.15 K (kcal/mol): -1837.402200301
Atomization free energy at 298.15 K (kcal/mol): -1686.207671805