Molecule SMILES: C1CC11C2C3CC1CC23
Rotational constants A, B, C (GHz): 3.09929, 1.63803, 1.60105
Dipole moment mu (Debye): 0.1245
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0969
HOMO-LUMO gap (Hartree): 0.3412
Electronic spatial extent r2 (Bohr^2): 972.5207
Zero-point vibrational energy (Hartree): 0.186506
Internal energy at 0 K (Hartree): -349.954746
Internal energy at 298.15 K (Hartree): -349.948029
Enthalpy at 298.15 K (Hartree): -349.947085
Free energy at 298.15 K (Hartree): -349.98537
Heat capacity at 298.15 K (cal/mol K): 29.361
Atomization energy at 0 K (kcal/mol): -2089.932529698
Atomization energy at 298.15 K (kcal/mol): -2104.3828069501
Atomization enthalpy at 298.15 K (kcal/mol): -2116.237706978
Atomization free energy at 298.15 K (kcal/mol): -1946.779529037