Molecule SMILES: OCC12CC(C1)CO2
Rotational constants A, B, C (GHz): 4.02295, 1.7471, 1.59374
Dipole moment mu (Debye): 2.3977
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 870.2312
Zero-point vibrational energy (Hartree): 0.155528
Internal energy at 0 K (Hartree): -384.915833
Internal energy at 298.15 K (Hartree): -384.908886
Enthalpy at 298.15 K (Hartree): -384.907942
Free energy at 298.15 K (Hartree): -384.946819
Heat capacity at 298.15 K (cal/mol K): 27.727
Atomization energy at 0 K (kcal/mol): -1696.3532373171
Atomization energy at 298.15 K (kcal/mol): -1707.9916467401
Atomization enthalpy at 298.15 K (kcal/mol): -1718.068186262
Atomization free energy at 298.15 K (kcal/mol): -1575.4134277471