Molecule SMILES: OC1CC1C1OCCO1
Rotational constants A, B, C (GHz): 3.44022, 1.2118, 1.03155
Dipole moment mu (Debye): 2.7744
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1190.9627
Zero-point vibrational energy (Hartree): 0.15988
Internal energy at 0 K (Hartree): -460.139362
Internal energy at 298.15 K (Hartree): -460.130981
Enthalpy at 298.15 K (Hartree): -460.130037
Free energy at 298.15 K (Hartree): -460.173213
Heat capacity at 298.15 K (cal/mol K): 31.321
Atomization energy at 0 K (kcal/mol): -1796.0957928671
Atomization energy at 298.15 K (kcal/mol): -1807.722907128
Atomization enthalpy at 298.15 K (kcal/mol): -1818.391815146
Atomization free energy at 298.15 K (kcal/mol): -1667.570654505