Molecule SMILES: OC1CC11CCCCC1
Rotational constants A, B, C (GHz): 3.11664, 1.17069, 1.00231
Dipole moment mu (Debye): 1.2217
Isotropic polarizability alpha (Bohr^3): 85.51
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1284.4089
Zero-point vibrational energy (Hartree): 0.207757
Internal energy at 0 K (Hartree): -388.29955
Internal energy at 298.15 K (Hartree): -388.290904
Enthalpy at 298.15 K (Hartree): -388.289959
Free energy at 298.15 K (Hartree): -388.332316
Heat capacity at 298.15 K (cal/mol K): 34.973
Atomization energy at 0 K (kcal/mol): -2169.2816702571
Atomization energy at 298.15 K (kcal/mol): -2184.2979606271
Atomization enthalpy at 298.15 K (kcal/mol): -2197.338225156
Atomization free energy at 298.15 K (kcal/mol): -2013.8458084301