Molecule SMILES: CCC(CC)OCCO
Rotational constants A, B, C (GHz): 1.81221, 1.09495, 0.75644
Dipole moment mu (Debye): 2.0572
Isotropic polarizability alpha (Bohr^3): 86.19
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1626.7297
Zero-point vibrational energy (Hartree): 0.226759
Internal energy at 0 K (Hartree): -426.626769
Internal energy at 298.15 K (Hartree): -426.615265
Enthalpy at 298.15 K (Hartree): -426.614321
Free energy at 298.15 K (Hartree): -426.66422
Heat capacity at 298.15 K (cal/mol K): 41.317
Atomization energy at 0 K (kcal/mol): -2237.5960650511
Atomization energy at 298.15 K (kcal/mol): -2252.5954126781
Atomization enthalpy at 298.15 K (kcal/mol): -2266.8222967261
Atomization free energy at 298.15 K (kcal/mol): -2071.4730974451