Molecule SMILES: OCC12C3C4C3C1OC24
Rotational constants A, B, C (GHz): 3.41377, 1.65358, 1.43418
Dipole moment mu (Debye): 2.5437
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 930.405
Zero-point vibrational energy (Hartree): 0.136549
Internal energy at 0 K (Hartree): -421.732053
Internal energy at 298.15 K (Hartree): -421.724978
Enthalpy at 298.15 K (Hartree): -421.724033
Free energy at 298.15 K (Hartree): -421.763735
Heat capacity at 298.15 K (cal/mol K): 28.05
Atomization energy at 0 K (kcal/mol): -1677.5242022631
Atomization energy at 298.15 K (kcal/mol): -1688.1943652991
Atomization enthalpy at 298.15 K (kcal/mol): -1697.676653798
Atomization free energy at 298.15 K (kcal/mol): -1561.2649823241