Molecule SMILES: OC12CC3OC1CC2O3
Rotational constants A, B, C (GHz): 2.63524, 2.0408, 1.81872
Dipole moment mu (Debye): 2.1685
Isotropic polarizability alpha (Bohr^3): 65.7
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 841.4242
Zero-point vibrational energy (Hartree): 0.138237
Internal energy at 0 K (Hartree): -458.951452
Internal energy at 298.15 K (Hartree): -458.945025
Enthalpy at 298.15 K (Hartree): -458.944081
Free energy at 298.15 K (Hartree): -458.981752
Heat capacity at 298.15 K (cal/mol K): 27.36
Atomization energy at 0 K (kcal/mol): -1678.5231965911
Atomization energy at 298.15 K (kcal/mol): -1689.59935795
Atomization enthalpy at 298.15 K (kcal/mol): -1699.082273958
Atomization free energy at 298.15 K (kcal/mol): -1561.140735542