Molecule SMILES: C1OC2CCCC3OC123
Rotational constants A, B, C (GHz): 2.41162, 1.9322, 1.30522
Dipole moment mu (Debye): 1.4455
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3236
Electronic spatial extent r2 (Bohr^2): 1007.3251
Zero-point vibrational energy (Hartree): 0.161225
Internal energy at 0 K (Hartree): -423.000588
Internal energy at 298.15 K (Hartree): -422.993351
Enthalpy at 298.15 K (Hartree): -422.992407
Free energy at 298.15 K (Hartree): -423.03207
Heat capacity at 298.15 K (cal/mol K): 29.188
Atomization energy at 0 K (kcal/mol): -1845.6897116641
Atomization energy at 298.15 K (kcal/mol): -1858.0353237301
Atomization enthalpy at 298.15 K (kcal/mol): -1868.704231748
Atomization free energy at 298.15 K (kcal/mol): -1715.9340281531