Molecule SMILES: CC1C2CCC22CCC12
Rotational constants A, B, C (GHz): 2.25088, 1.83712, 1.20101
Dipole moment mu (Debye): 0.0284
Isotropic polarizability alpha (Bohr^3): 89.32
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.336
Electronic spatial extent r2 (Bohr^2): 1135.9803
Zero-point vibrational energy (Hartree): 0.207065
Internal energy at 0 K (Hartree): -351.119188
Internal energy at 298.15 K (Hartree): -351.110859
Enthalpy at 298.15 K (Hartree): -351.109915
Free energy at 298.15 K (Hartree): -351.152038
Heat capacity at 298.15 K (cal/mol K): 33.536
Atomization energy at 0 K (kcal/mol): -2192.7787447621
Atomization energy at 298.15 K (kcal/mol): -2207.9945829941
Atomization enthalpy at 298.15 K (kcal/mol): -2221.035475032
Atomization free energy at 298.15 K (kcal/mol): -2037.6516173631