Molecule SMILES: OC12CC3OC1COC23
Rotational constants A, B, C (GHz): 2.41869, 2.22697, 1.72787
Dipole moment mu (Debye): 2.3435
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 853.249
Zero-point vibrational energy (Hartree): 0.137765
Internal energy at 0 K (Hartree): -458.934321
Internal energy at 298.15 K (Hartree): -458.927683
Enthalpy at 298.15 K (Hartree): -458.926739
Free energy at 298.15 K (Hartree): -458.964888
Heat capacity at 298.15 K (cal/mol K): 27.637
Atomization energy at 0 K (kcal/mol): -1667.7733399121
Atomization energy at 298.15 K (kcal/mol): -1678.717096872
Atomization enthalpy at 298.15 K (kcal/mol): -1688.20001288
Atomization free energy at 298.15 K (kcal/mol): -1550.558423766