Molecule SMILES: CCC1C2CCC12C
Rotational constants A, B, C (GHz): 3.21798, 1.52635, 1.27788
Dipole moment mu (Debye): 0.2374
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1094.4639
Zero-point vibrational energy (Hartree): 0.200266
Internal energy at 0 K (Hartree): -313.052652
Internal energy at 298.15 K (Hartree): -313.043949
Enthalpy at 298.15 K (Hartree): -313.043005
Free energy at 298.15 K (Hartree): -313.085559
Heat capacity at 298.15 K (cal/mol K): 33.343
Atomization energy at 0 K (kcal/mol): -2054.8748568861
Atomization energy at 298.15 K (kcal/mol): -2068.9668264991
Atomization enthalpy at 298.15 K (kcal/mol): -2081.415350041
Atomization free energy at 298.15 K (kcal/mol): -1908.910615905