Molecule SMILES: OC12CC1(O)C(=O)OC2
Rotational constants A, B, C (GHz): 2.57109, 1.75031, 1.26792
Dipole moment mu (Debye): 2.0295
Isotropic polarizability alpha (Bohr^3): 61.21
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 969.6404
Zero-point vibrational energy (Hartree): 0.111203
Internal energy at 0 K (Hartree): -494.915926
Internal energy at 298.15 K (Hartree): -494.907633
Enthalpy at 298.15 K (Hartree): -494.906689
Free energy at 298.15 K (Hartree): -494.948785
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1519.8970790081
Atomization energy at 298.15 K (kcal/mol): -1528.024575576
Atomization enthalpy at 298.15 K (kcal/mol): -1536.321499574
Atomization free energy at 298.15 K (kcal/mol): -1417.23535159