Molecule SMILES: OC1CC11CCCC1
Rotational constants A, B, C (GHz): 3.79189, 1.55247, 1.33504
Dipole moment mu (Debye): 1.1895
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 999.939
Zero-point vibrational energy (Hartree): 0.178329
Internal energy at 0 K (Hartree): -349.003603
Internal energy at 298.15 K (Hartree): -348.995732
Enthalpy at 298.15 K (Hartree): -348.994788
Free energy at 298.15 K (Hartree): -349.036189
Heat capacity at 298.15 K (cal/mol K): 30.62
Atomization energy at 0 K (kcal/mol): -1887.762935096
Atomization energy at 298.15 K (kcal/mol): -1900.5992592
Atomization enthalpy at 298.15 K (kcal/mol): -1911.861790732
Atomization free energy at 298.15 K (kcal/mol): -1754.712201826