Molecule SMILES: OCCC1CCC11CO1
Rotational constants A, B, C (GHz): 3.07957, 0.89051, 0.75325
Dipole moment mu (Debye): 2.3194
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1538.2246
Zero-point vibrational energy (Hartree): 0.181385
Internal energy at 0 K (Hartree): -424.18821
Internal energy at 298.15 K (Hartree): -424.178725
Enthalpy at 298.15 K (Hartree): -424.177781
Free energy at 298.15 K (Hartree): -424.223189
Heat capacity at 298.15 K (cal/mol K): 34.891
Atomization energy at 0 K (kcal/mol): -1963.0815853481
Atomization energy at 298.15 K (kcal/mol): -1975.79366267
Atomization enthalpy at 298.15 K (kcal/mol): -1987.648562698
Atomization free energy at 298.15 K (kcal/mol): -1822.149339038