Molecule SMILES: O=C1C2COC1OC2
Rotational constants A, B, C (GHz): 3.04863, 2.43137, 2.2267
Dipole moment mu (Debye): 2.654
Isotropic polarizability alpha (Bohr^3): 56.17
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 698.5905
Zero-point vibrational energy (Hartree): 0.109304
Internal energy at 0 K (Hartree): -419.679793
Internal energy at 298.15 K (Hartree): -419.67385
Enthalpy at 298.15 K (Hartree): -419.672906
Free energy at 298.15 K (Hartree): -419.709865
Heat capacity at 298.15 K (cal/mol K): 22.881
Atomization energy at 0 K (kcal/mol): -1412.2454000221
Atomization energy at 298.15 K (kcal/mol): -1420.958989996
Atomization enthalpy at 298.15 K (kcal/mol): -1428.663545498
Atomization free energy at 298.15 K (kcal/mol): -1317.217947098