Molecule SMILES: OCC12COC1CCO2
Rotational constants A, B, C (GHz): 2.69423, 1.49639, 1.21584
Dipole moment mu (Debye): 1.9505
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1077.4974
Zero-point vibrational energy (Hartree): 0.160244
Internal energy at 0 K (Hartree): -460.146294
Internal energy at 298.15 K (Hartree): -460.138182
Enthalpy at 298.15 K (Hartree): -460.137238
Free energy at 298.15 K (Hartree): -460.179166
Heat capacity at 298.15 K (cal/mol K): 30.969
Atomization energy at 0 K (kcal/mol): -1800.4456852551
Atomization energy at 298.15 K (kcal/mol): -1812.241599437
Atomization enthalpy at 298.15 K (kcal/mol): -1822.910507455
Atomization free energy at 298.15 K (kcal/mol): -1671.3062155821