Molecule SMILES: C1CC11C=CCC2CC12
Rotational constants A, B, C (GHz): 2.83205, 1.56403, 1.21094
Dipole moment mu (Debye): 0.2844
Isotropic polarizability alpha (Bohr^3): 89.18
HOMO energy (Hartree): -0.2173
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1105.2731
Zero-point vibrational energy (Hartree): 0.184978
Internal energy at 0 K (Hartree): -349.948031
Internal energy at 298.15 K (Hartree): -349.940388
Enthalpy at 298.15 K (Hartree): -349.939443
Free energy at 298.15 K (Hartree): -349.979884
Heat capacity at 298.15 K (cal/mol K): 31.695
Atomization energy at 0 K (kcal/mol): -2085.7188067631
Atomization energy at 298.15 K (kcal/mol): -2099.5880106811
Atomization enthalpy at 298.15 K (kcal/mol): -2111.4422832
Atomization free energy at 298.15 K (kcal/mol): -1943.3370146631