Molecule SMILES: C1OC1C1COCOC1
Rotational constants A, B, C (GHz): 3.9095, 1.02332, 0.8631
Dipole moment mu (Debye): 2.18
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.345
Electronic spatial extent r2 (Bohr^2): 1322.4359
Zero-point vibrational energy (Hartree): 0.160684
Internal energy at 0 K (Hartree): -460.133669
Internal energy at 298.15 K (Hartree): -460.125685
Enthalpy at 298.15 K (Hartree): -460.124741
Free energy at 298.15 K (Hartree): -460.166773
Heat capacity at 298.15 K (cal/mol K): 30.079
Atomization energy at 0 K (kcal/mol): -1792.5233841301
Atomization energy at 298.15 K (kcal/mol): -1804.399619464
Atomization enthalpy at 298.15 K (kcal/mol): -1815.068527482
Atomization free energy at 298.15 K (kcal/mol): -1663.529496545