Molecule SMILES: OCC12CC(C1)O2
Rotational constants A, B, C (GHz): 5.50883, 2.16849, 2.07586
Dipole moment mu (Debye): 2.0858
Isotropic polarizability alpha (Bohr^3): 57.13
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 679.9535
Zero-point vibrational energy (Hartree): 0.125078
Internal energy at 0 K (Hartree): -345.579201
Internal energy at 298.15 K (Hartree): -345.572843
Enthalpy at 298.15 K (Hartree): -345.571899
Free energy at 298.15 K (Hartree): -345.609389
Heat capacity at 298.15 K (cal/mol K): 24.234
Atomization energy at 0 K (kcal/mol): -1389.3042984911
Atomization energy at 298.15 K (kcal/mol): -1398.646024974
Atomization enthalpy at 298.15 K (kcal/mol): -1406.94420399
Atomization free energy at 298.15 K (kcal/mol): -1290.361816916