Molecule SMILES: C1OC2CCCCC12
Rotational constants A, B, C (GHz): 3.30383, 2.07308, 1.52606
Dipole moment mu (Debye): 1.6752
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 896.2383
Zero-point vibrational energy (Hartree): 0.180584
Internal energy at 0 K (Hartree): -349.006566
Internal energy at 298.15 K (Hartree): -348.999643
Enthalpy at 298.15 K (Hartree): -348.998699
Free energy at 298.15 K (Hartree): -349.037636
Heat capacity at 298.15 K (cal/mol K): 27.58
Atomization energy at 0 K (kcal/mol): -1889.6222442631
Atomization energy at 298.15 K (kcal/mol): -1903.053446899
Atomization enthalpy at 298.15 K (kcal/mol): -1914.315978431
Atomization free energy at 298.15 K (kcal/mol): -1755.620207349