Molecule SMILES: O=C1OCOC2CC12
Rotational constants A, B, C (GHz): 3.36556, 2.41675, 1.56565
Dipole moment mu (Debye): 3.5854
Isotropic polarizability alpha (Bohr^3): 57.21
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 775.9912
Zero-point vibrational energy (Hartree): 0.108772
Internal energy at 0 K (Hartree): -419.691648
Internal energy at 298.15 K (Hartree): -419.685369
Enthalpy at 298.15 K (Hartree): -419.684425
Free energy at 298.15 K (Hartree): -419.722246
Heat capacity at 298.15 K (cal/mol K): 23.845
Atomization energy at 0 K (kcal/mol): -1419.684519217
Atomization energy at 298.15 K (kcal/mol): -1428.187266167
Atomization enthalpy at 298.15 K (kcal/mol): -1435.891821669
Atomization free energy at 298.15 K (kcal/mol): -1324.987136027