Molecule SMILES: OCC1OC1C1CO1
Rotational constants A, B, C (GHz): 4.09725, 1.36259, 1.19867
Dipole moment mu (Debye): 2.6655
Isotropic polarizability alpha (Bohr^3): 61.05
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.3298
Electronic spatial extent r2 (Bohr^2): 1017.4907
Zero-point vibrational energy (Hartree): 0.129323
Internal energy at 0 K (Hartree): -420.817266
Internal energy at 298.15 K (Hartree): -420.80928
Enthalpy at 298.15 K (Hartree): -420.808336
Free energy at 298.15 K (Hartree): -420.850343
Heat capacity at 298.15 K (cal/mol K): 28.421
Atomization energy at 0 K (kcal/mol): -1498.1683248651
Atomization energy at 298.15 K (kcal/mol): -1507.37701944
Atomization enthalpy at 298.15 K (kcal/mol): -1516.267566952
Atomization free energy at 298.15 K (kcal/mol): -1391.655574714