Molecule SMILES: CC1CCCCCC=C1
Rotational constants A, B, C (GHz): 2.24849, 1.36312, 0.99162
Dipole moment mu (Debye): 0.3137
Isotropic polarizability alpha (Bohr^3): 94.55
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1336.9796
Zero-point vibrational energy (Hartree): 0.231356
Internal energy at 0 K (Hartree): -352.375451
Internal energy at 298.15 K (Hartree): -352.366278
Enthalpy at 298.15 K (Hartree): -352.365334
Free energy at 298.15 K (Hartree): -352.408706
Heat capacity at 298.15 K (cal/mol K): 36.754
Atomization energy at 0 K (kcal/mol): -2353.243463715
Atomization energy at 298.15 K (kcal/mol): -2369.7067898391
Atomization enthalpy at 298.15 K (kcal/mol): -2383.933673887
Atomization free energy at 298.15 K (kcal/mol): -2184.9995156891