Molecule SMILES: OCCC12CC(C1)OC2
Rotational constants A, B, C (GHz): 3.98407, 0.92417, 0.88471
Dipole moment mu (Debye): 1.479
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1380.8659
Zero-point vibrational energy (Hartree): 0.183407
Internal energy at 0 K (Hartree): -424.197559
Internal energy at 298.15 K (Hartree): -424.188987
Enthalpy at 298.15 K (Hartree): -424.188043
Free energy at 298.15 K (Hartree): -424.231214
Heat capacity at 298.15 K (cal/mol K): 32.997
Atomization energy at 0 K (kcal/mol): -1968.9481669891
Atomization energy at 298.15 K (kcal/mol): -1982.233160028
Atomization enthalpy at 298.15 K (kcal/mol): -1994.088060056
Atomization free energy at 298.15 K (kcal/mol): -1827.1850987631