Molecule SMILES: CC1C(O)C2(O)COC12
Rotational constants A, B, C (GHz): 2.29374, 1.60722, 1.36016
Dipole moment mu (Debye): 0.8977
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0518
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1047.008
Zero-point vibrational energy (Hartree): 0.157553
Internal energy at 0 K (Hartree): -460.120079
Internal energy at 298.15 K (Hartree): -460.110918
Enthalpy at 298.15 K (Hartree): -460.109974
Free energy at 298.15 K (Hartree): -460.154425
Heat capacity at 298.15 K (cal/mol K): 34.216
Atomization energy at 0 K (kcal/mol): -1783.9955368201
Atomization energy at 298.15 K (kcal/mol): -1795.133194061
Atomization enthalpy at 298.15 K (kcal/mol): -1805.802102079
Atomization free energy at 298.15 K (kcal/mol): -1655.781015413