Molecule SMILES: CC1CCCC2CC12C
Rotational constants A, B, C (GHz): 2.05619, 1.68571, 1.16342
Dipole moment mu (Debye): 0.1951
Isotropic polarizability alpha (Bohr^3): 91.79
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3341
Electronic spatial extent r2 (Bohr^2): 1215.1398
Zero-point vibrational energy (Hartree): 0.230838
Internal energy at 0 K (Hartree): -352.374058
Internal energy at 298.15 K (Hartree): -352.364933
Enthalpy at 298.15 K (Hartree): -352.363989
Free energy at 298.15 K (Hartree): -352.407086
Heat capacity at 298.15 K (cal/mol K): 36.96
Atomization energy at 0 K (kcal/mol): -2352.369343678
Atomization energy at 298.15 K (kcal/mol): -2368.8627902341
Atomization enthalpy at 298.15 K (kcal/mol): -2383.089674282
Atomization free energy at 298.15 K (kcal/mol): -2183.982951109