Molecule SMILES: OCC12C3OC1CC23O
Rotational constants A, B, C (GHz): 2.47332, 1.52751, 1.2053
Dipole moment mu (Debye): 1.9959
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1064.257
Zero-point vibrational energy (Hartree): 0.134936
Internal energy at 0 K (Hartree): -458.876163
Internal energy at 298.15 K (Hartree): -458.868006
Enthalpy at 298.15 K (Hartree): -458.867061
Free energy at 298.15 K (Hartree): -458.908956
Heat capacity at 298.15 K (cal/mol K): 31.199
Atomization energy at 0 K (kcal/mol): -1631.2786714901
Atomization energy at 298.15 K (kcal/mol): -1641.269242279
Atomization enthalpy at 298.15 K (kcal/mol): -1650.751530778
Atomization free energy at 298.15 K (kcal/mol): -1515.460590378