Molecule SMILES: C1C2OC3COCCC123
Rotational constants A, B, C (GHz): 3.01978, 1.6743, 1.23571
Dipole moment mu (Debye): 1.8882
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1022.5951
Zero-point vibrational energy (Hartree): 0.161602
Internal energy at 0 K (Hartree): -422.985913
Internal energy at 298.15 K (Hartree): -422.978858
Enthalpy at 298.15 K (Hartree): -422.977914
Free energy at 298.15 K (Hartree): -423.017165
Heat capacity at 298.15 K (cal/mol K): 28.891
Atomization energy at 0 K (kcal/mol): -1836.481017089
Atomization energy at 298.15 K (kcal/mol): -1848.9408357931
Atomization enthalpy at 298.15 K (kcal/mol): -1859.609743811
Atomization free energy at 298.15 K (kcal/mol): -1706.5810065081