Molecule SMILES: OC1COCCC2OC12
Rotational constants A, B, C (GHz): 2.22833, 1.86517, 1.30265
Dipole moment mu (Debye): 3.2999
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1018.8235
Zero-point vibrational energy (Hartree): 0.160791
Internal energy at 0 K (Hartree): -460.133975
Internal energy at 298.15 K (Hartree): -460.126204
Enthalpy at 298.15 K (Hartree): -460.12526
Free energy at 298.15 K (Hartree): -460.165997
Heat capacity at 298.15 K (cal/mol K): 30.867
Atomization energy at 0 K (kcal/mol): -1792.7154018841
Atomization energy at 298.15 K (kcal/mol): -1804.725296635
Atomization enthalpy at 298.15 K (kcal/mol): -1815.394204653
Atomization free energy at 298.15 K (kcal/mol): -1663.042549561