Molecule SMILES: OCC12CC(C1)C1OC21
Rotational constants A, B, C (GHz): 3.37534, 1.39162, 1.22454
Dipole moment mu (Debye): 1.9889
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1059.2905
Zero-point vibrational energy (Hartree): 0.160332
Internal energy at 0 K (Hartree): -422.970967
Internal energy at 298.15 K (Hartree): -422.963431
Enthalpy at 298.15 K (Hartree): -422.962487
Free energy at 298.15 K (Hartree): -423.002855
Heat capacity at 298.15 K (cal/mol K): 30.414
Atomization energy at 0 K (kcal/mol): -1827.102267575
Atomization energy at 298.15 K (kcal/mol): -1839.26025445
Atomization enthalpy at 298.15 K (kcal/mol): -1849.929162468
Atomization free energy at 298.15 K (kcal/mol): -1697.601352718