Molecule SMILES: C1OC2CCC3OCC123
Rotational constants A, B, C (GHz): 2.55752, 1.92412, 1.41329
Dipole moment mu (Debye): 0.6956
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 965.2681
Zero-point vibrational energy (Hartree): 0.161548
Internal energy at 0 K (Hartree): -422.999529
Internal energy at 298.15 K (Hartree): -422.992431
Enthalpy at 298.15 K (Hartree): -422.991487
Free energy at 298.15 K (Hartree): -423.030914
Heat capacity at 298.15 K (cal/mol K): 28.394
Atomization energy at 0 K (kcal/mol): -1845.0251796331
Atomization energy at 298.15 K (kcal/mol): -1857.4580154501
Atomization enthalpy at 298.15 K (kcal/mol): -1868.126923468
Atomization free energy at 298.15 K (kcal/mol): -1715.208627749