Molecule SMILES: C1C2COC3OCCC123
Rotational constants A, B, C (GHz): 2.70965, 1.90498, 1.41536
Dipole moment mu (Debye): 2.9408
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 961.9143
Zero-point vibrational energy (Hartree): 0.162335
Internal energy at 0 K (Hartree): -423.029587
Internal energy at 298.15 K (Hartree): -423.022518
Enthalpy at 298.15 K (Hartree): -423.021574
Free energy at 298.15 K (Hartree): -423.06102
Heat capacity at 298.15 K (cal/mol K): 28.382
Atomization energy at 0 K (kcal/mol): -1863.886845155
Atomization energy at 298.15 K (kcal/mol): -1876.337878733
Atomization enthalpy at 298.15 K (kcal/mol): -1887.006786751
Atomization free energy at 298.15 K (kcal/mol): -1734.100413703