Molecule SMILES: C1CC11CCC11CO1
Rotational constants A, B, C (GHz): 3.05629, 2.12125, 1.57192
Dipole moment mu (Debye): 1.7139
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 875.7252
Zero-point vibrational energy (Hartree): 0.15361
Internal energy at 0 K (Hartree): -347.757331
Internal energy at 298.15 K (Hartree): -347.749996
Enthalpy at 298.15 K (Hartree): -347.749052
Free energy at 298.15 K (Hartree): -347.788914
Heat capacity at 298.15 K (cal/mol K): 28.578
Atomization energy at 0 K (kcal/mol): -1733.5676585621
Atomization energy at 298.15 K (kcal/mol): -1744.9632220021
Atomization enthalpy at 298.15 K (kcal/mol): -1755.039761524
Atomization free energy at 298.15 K (kcal/mol): -1613.258495537