Molecule SMILES: O=C1COC1C1CO1
Rotational constants A, B, C (GHz): 3.87828, 1.74052, 1.46402
Dipole moment mu (Debye): 2.0792
Isotropic polarizability alpha (Bohr^3): 58
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 855.6527
Zero-point vibrational energy (Hartree): 0.105793
Internal energy at 0 K (Hartree): -419.639074
Internal energy at 298.15 K (Hartree): -419.631978
Enthalpy at 298.15 K (Hartree): -419.631034
Free energy at 298.15 K (Hartree): -419.670991
Heat capacity at 298.15 K (cal/mol K): 25.321
Atomization energy at 0 K (kcal/mol): -1386.6938610511
Atomization energy at 298.15 K (kcal/mol): -1394.683933148
Atomization enthalpy at 298.15 K (kcal/mol): -1402.38848865
Atomization free energy at 298.15 K (kcal/mol): -1292.824162232