Molecule SMILES: OC1CCCC11CCC1
Rotational constants A, B, C (GHz): 2.45095, 1.47082, 1.2138
Dipole moment mu (Debye): 1.4992
Isotropic polarizability alpha (Bohr^3): 84.14
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1161.8237
Zero-point vibrational energy (Hartree): 0.207365
Internal energy at 0 K (Hartree): -388.295046
Internal energy at 298.15 K (Hartree): -388.286164
Enthalpy at 298.15 K (Hartree): -388.28522
Free energy at 298.15 K (Hartree): -388.328814
Heat capacity at 298.15 K (cal/mol K): 34.743
Atomization energy at 0 K (kcal/mol): -2166.4553697211
Atomization energy at 298.15 K (kcal/mol): -2181.323567967
Atomization enthalpy at 298.15 K (kcal/mol): -2194.364460005
Atomization free energy at 298.15 K (kcal/mol): -2011.648271912