Molecule SMILES: O=CC1OC11COC1
Rotational constants A, B, C (GHz): 4.78366, 1.28638, 1.18812
Dipole moment mu (Debye): 1.1652
Isotropic polarizability alpha (Bohr^3): 59.39
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0507
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 993.5169
Zero-point vibrational energy (Hartree): 0.105041
Internal energy at 0 K (Hartree): -419.63046
Internal energy at 298.15 K (Hartree): -419.623105
Enthalpy at 298.15 K (Hartree): -419.622161
Free energy at 298.15 K (Hartree): -419.662751
Heat capacity at 298.15 K (cal/mol K): 25.844
Atomization energy at 0 K (kcal/mol): -1381.2884985251
Atomization energy at 298.15 K (kcal/mol): -1389.116045791
Atomization enthalpy at 298.15 K (kcal/mol): -1396.820601293
Atomization free energy at 298.15 K (kcal/mol): -1287.653488072