Molecule SMILES: OCC12CC3CC1C2O3
Rotational constants A, B, C (GHz): 3.51806, 1.36499, 1.31478
Dipole moment mu (Debye): 2.4838
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1041.4238
Zero-point vibrational energy (Hartree): 0.161468
Internal energy at 0 K (Hartree): -423.019003
Internal energy at 298.15 K (Hartree): -423.011612
Enthalpy at 298.15 K (Hartree): -423.010668
Free energy at 298.15 K (Hartree): -423.050816
Heat capacity at 298.15 K (cal/mol K): 29.697
Atomization energy at 0 K (kcal/mol): -1857.2452898991
Atomization energy at 298.15 K (kcal/mol): -1869.494265579
Atomization enthalpy at 298.15 K (kcal/mol): -1880.163173597
Atomization free energy at 298.15 K (kcal/mol): -1727.697311867