Molecule SMILES: C1C2OCCCCOC12
Rotational constants A, B, C (GHz): 2.34533, 1.77757, 1.21799
Dipole moment mu (Debye): 1.0788
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1085.7032
Zero-point vibrational energy (Hartree): 0.184545
Internal energy at 0 K (Hartree): -424.194526
Internal energy at 298.15 K (Hartree): -424.186595
Enthalpy at 298.15 K (Hartree): -424.18565
Free energy at 298.15 K (Hartree): -424.226664
Heat capacity at 298.15 K (cal/mol K): 31.985
Atomization energy at 0 K (kcal/mol): -1967.0449321921
Atomization energy at 298.15 K (kcal/mol): -1980.7321585
Atomization enthalpy at 298.15 K (kcal/mol): -1992.586431019
Atomization free energy at 298.15 K (kcal/mol): -1824.3299328131