Molecule SMILES: CC1OCOCC1(C)O
Rotational constants A, B, C (GHz): 2.14119, 1.70325, 1.23164
Dipole moment mu (Debye): 1.2749
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1106.5106
Zero-point vibrational energy (Hartree): 0.181846
Internal energy at 0 K (Hartree): -461.370819
Internal energy at 298.15 K (Hartree): -461.361589
Enthalpy at 298.15 K (Hartree): -461.360645
Free energy at 298.15 K (Hartree): -461.403922
Heat capacity at 298.15 K (cal/mol K): 35.826
Atomization energy at 0 K (kcal/mol): -1940.9945235661
Atomization energy at 298.15 K (kcal/mol): -1953.865988174
Atomization enthalpy at 298.15 K (kcal/mol): -1965.720888202
Atomization free energy at 298.15 K (kcal/mol): -1798.6290467