Molecule SMILES: O=C1COC(O1)C1CO1
Rotational constants A, B, C (GHz): 2.88637, 1.5104, 1.26399
Dipole moment mu (Debye): 3.2445
Isotropic polarizability alpha (Bohr^3): 60.52
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1000.2441
Zero-point vibrational energy (Hartree): 0.112635
Internal energy at 0 K (Hartree): -494.907172
Internal energy at 298.15 K (Hartree): -494.899709
Enthalpy at 298.15 K (Hartree): -494.898765
Free energy at 298.15 K (Hartree): -494.939768
Heat capacity at 298.15 K (cal/mol K): 27.207
Atomization energy at 0 K (kcal/mol): -1514.4038652221
Atomization energy at 298.15 K (kcal/mol): -1523.05219426
Atomization enthalpy at 298.15 K (kcal/mol): -1531.349118258
Atomization free energy at 298.15 K (kcal/mol): -1411.577102937