Molecule SMILES: C1C2CCCCOC12
Rotational constants A, B, C (GHz): 3.12772, 2.12849, 1.43479
Dipole moment mu (Debye): 1.2556
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 920.3468
Zero-point vibrational energy (Hartree): 0.179766
Internal energy at 0 K (Hartree): -348.998857
Internal energy at 298.15 K (Hartree): -348.991787
Enthalpy at 298.15 K (Hartree): -348.990843
Free energy at 298.15 K (Hartree): -349.029729
Heat capacity at 298.15 K (cal/mol K): 28.725
Atomization energy at 0 K (kcal/mol): -1884.784777382
Atomization energy at 298.15 K (kcal/mol): -1898.1237361951
Atomization enthalpy at 298.15 K (kcal/mol): -1909.386267727
Atomization free energy at 298.15 K (kcal/mol): -1750.658493686