Molecule SMILES: CC12OCC3(O)C1OC23
Rotational constants A, B, C (GHz): 2.93002, 1.87567, 1.32951
Dipole moment mu (Debye): 0.1807
Isotropic polarizability alpha (Bohr^3): 67.32
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 950.9102
Zero-point vibrational energy (Hartree): 0.135202
Internal energy at 0 K (Hartree): -458.897903
Internal energy at 298.15 K (Hartree): -458.890532
Enthalpy at 298.15 K (Hartree): -458.889588
Free energy at 298.15 K (Hartree): -458.929114
Heat capacity at 298.15 K (cal/mol K): 29.997
Atomization energy at 0 K (kcal/mol): -1644.9207171501
Atomization energy at 298.15 K (kcal/mol): -1655.404510013
Atomization enthalpy at 298.15 K (kcal/mol): -1664.887426021
Atomization free energy at 298.15 K (kcal/mol): -1528.1099168001