Molecule SMILES: CC12OCCC3OC1C23
Rotational constants A, B, C (GHz): 2.71153, 1.91856, 1.42718
Dipole moment mu (Debye): 1.4987
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 966.4868
Zero-point vibrational energy (Hartree): 0.160428
Internal energy at 0 K (Hartree): -422.986663
Internal energy at 298.15 K (Hartree): -422.979312
Enthalpy at 298.15 K (Hartree): -422.978368
Free energy at 298.15 K (Hartree): -423.017953
Heat capacity at 298.15 K (cal/mol K): 29.995
Atomization energy at 0 K (kcal/mol): -1836.9516488391
Atomization energy at 298.15 K (kcal/mol): -1849.2257248791
Atomization enthalpy at 298.15 K (kcal/mol): -1859.894632897
Atomization free energy at 298.15 K (kcal/mol): -1707.0754836