Molecule SMILES: CC1CCCC2CCC12
Rotational constants A, B, C (GHz): 2.13405, 1.68782, 1.08997
Dipole moment mu (Debye): 0.1522
Isotropic polarizability alpha (Bohr^3): 91.77
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3503
Electronic spatial extent r2 (Bohr^2): 1230.4569
Zero-point vibrational energy (Hartree): 0.232335
Internal energy at 0 K (Hartree): -352.373501
Internal energy at 298.15 K (Hartree): -352.365012
Enthalpy at 298.15 K (Hartree): -352.364068
Free energy at 298.15 K (Hartree): -352.406034
Heat capacity at 298.15 K (cal/mol K): 34.899
Atomization energy at 0 K (kcal/mol): -2352.019821165
Atomization energy at 298.15 K (kcal/mol): -2368.9123634451
Atomization enthalpy at 298.15 K (kcal/mol): -2383.139247493
Atomization free energy at 298.15 K (kcal/mol): -2183.322811641