Molecule SMILES: C1C2COC3CC2OC13
Rotational constants A, B, C (GHz): 2.71681, 2.14051, 1.91437
Dipole moment mu (Debye): 0.9764
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 836.7853
Zero-point vibrational energy (Hartree): 0.164825
Internal energy at 0 K (Hartree): -423.027441
Internal energy at 298.15 K (Hartree): -423.021696
Enthalpy at 298.15 K (Hartree): -423.020752
Free energy at 298.15 K (Hartree): -423.057129
Heat capacity at 298.15 K (cal/mol K): 25.903
Atomization energy at 0 K (kcal/mol): -1862.5402108411
Atomization energy at 298.15 K (kcal/mol): -1875.8220663351
Atomization enthalpy at 298.15 K (kcal/mol): -1886.490974353
Atomization free energy at 298.15 K (kcal/mol): -1731.658776184