Molecule SMILES: OCC12OC3CC1C2C3
Rotational constants A, B, C (GHz): 3.3785, 1.40525, 1.3584
Dipole moment mu (Debye): 2.2018
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1028.784
Zero-point vibrational energy (Hartree): 0.16182
Internal energy at 0 K (Hartree): -423.024408
Internal energy at 298.15 K (Hartree): -423.017141
Enthalpy at 298.15 K (Hartree): -423.016197
Free energy at 298.15 K (Hartree): -423.056147
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -1860.6369760441
Atomization energy at 298.15 K (kcal/mol): -1872.96376284
Atomization enthalpy at 298.15 K (kcal/mol): -1883.632670858
Atomization free energy at 298.15 K (kcal/mol): -1731.042562346