Molecule SMILES: CC12OCCC11CC2O1
Rotational constants A, B, C (GHz): 2.47411, 2.05291, 1.58558
Dipole moment mu (Debye): 2.202
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 931.8673
Zero-point vibrational energy (Hartree): 0.159293
Internal energy at 0 K (Hartree): -422.944083
Internal energy at 298.15 K (Hartree): -422.936613
Enthalpy at 298.15 K (Hartree): -422.935668
Free energy at 298.15 K (Hartree): -422.975478
Heat capacity at 298.15 K (cal/mol K): 30.521
Atomization energy at 0 K (kcal/mol): -1810.232315619
Atomization energy at 298.15 K (kcal/mol): -1822.4317180881
Atomization enthalpy at 298.15 K (kcal/mol): -1833.099998597
Atomization free energy at 298.15 K (kcal/mol): -1680.422038825