Molecule SMILES: C1C2C3OC1C1OC1C23
Rotational constants A, B, C (GHz): 2.91882, 2.08544, 1.88007
Dipole moment mu (Debye): 0.9965
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 813.2243
Zero-point vibrational energy (Hartree): 0.139856
Internal energy at 0 K (Hartree): -421.80308
Internal energy at 298.15 K (Hartree): -421.797351
Enthalpy at 298.15 K (Hartree): -421.796407
Free energy at 298.15 K (Hartree): -421.832801
Heat capacity at 298.15 K (cal/mol K): 25.122
Atomization energy at 0 K (kcal/mol): -1722.0942840061
Atomization energy at 298.15 K (kcal/mol): -1733.609074156
Atomization enthalpy at 298.15 K (kcal/mol): -1743.091990164
Atomization free energy at 298.15 K (kcal/mol): -1604.604518918