Molecule SMILES: C1C2OCC11CCCC21
Rotational constants A, B, C (GHz): 3.2975, 1.60078, 1.37737
Dipole moment mu (Debye): 1.9528
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1011.3346
Zero-point vibrational energy (Hartree): 0.186631
Internal energy at 0 K (Hartree): -387.072841
Internal energy at 298.15 K (Hartree): -387.06594
Enthalpy at 298.15 K (Hartree): -387.064996
Free energy at 298.15 K (Hartree): -387.103826
Heat capacity at 298.15 K (cal/mol K): 29.342
Atomization energy at 0 K (kcal/mol): -2027.36235229
Atomization energy at 298.15 K (kcal/mol): -2041.696540377
Atomization enthalpy at 298.15 K (kcal/mol): -2053.551440405
Atomization free energy at 298.15 K (kcal/mol): -1884.179858706