Molecule SMILES: OC1CCC11CCCC1
Rotational constants A, B, C (GHz): 2.56401, 1.38866, 1.18085
Dipole moment mu (Debye): 1.3531
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1183.5531
Zero-point vibrational energy (Hartree): 0.20785
Internal energy at 0 K (Hartree): -388.297722
Internal energy at 298.15 K (Hartree): -388.289054
Enthalpy at 298.15 K (Hartree): -388.28811
Free energy at 298.15 K (Hartree): -388.331077
Heat capacity at 298.15 K (cal/mol K): 34.48
Atomization energy at 0 K (kcal/mol): -2168.1345838051
Atomization energy at 298.15 K (kcal/mol): -2183.1370689771
Atomization enthalpy at 298.15 K (kcal/mol): -2196.177961015
Atomization free energy at 298.15 K (kcal/mol): -2013.068324779