Molecule SMILES: C1C2COCCCOC12
Rotational constants A, B, C (GHz): 2.32889, 1.79423, 1.21886
Dipole moment mu (Debye): 2.1685
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1086.3584
Zero-point vibrational energy (Hartree): 0.184489
Internal energy at 0 K (Hartree): -424.196734
Internal energy at 298.15 K (Hartree): -424.188795
Enthalpy at 298.15 K (Hartree): -424.187851
Free energy at 298.15 K (Hartree): -424.228961
Heat capacity at 298.15 K (cal/mol K): 31.77
Atomization energy at 0 K (kcal/mol): -1968.4304720641
Atomization energy at 298.15 K (kcal/mol): -1982.1126783001
Atomization enthalpy at 298.15 K (kcal/mol): -1993.967578328
Atomization free energy at 298.15 K (kcal/mol): -1825.7713209861