Molecule SMILES: OCCC1OC2CCC12
Rotational constants A, B, C (GHz): 3.72734, 0.87984, 0.83705
Dipole moment mu (Debye): 2.327
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1461.7143
Zero-point vibrational energy (Hartree): 0.182719
Internal energy at 0 K (Hartree): -424.186378
Internal energy at 298.15 K (Hartree): -424.177428
Enthalpy at 298.15 K (Hartree): -424.176484
Free energy at 298.15 K (Hartree): -424.220833
Heat capacity at 298.15 K (cal/mol K): 33.406
Atomization energy at 0 K (kcal/mol): -1961.93198886
Atomization energy at 298.15 K (kcal/mol): -1974.9797834971
Atomization enthalpy at 298.15 K (kcal/mol): -1986.834683525
Atomization free energy at 298.15 K (kcal/mol): -1820.670927834