Molecule SMILES: CC1CCCC2CC1C2
Rotational constants A, B, C (GHz): 2.35361, 1.59032, 1.19189
Dipole moment mu (Debye): 0.0797
Isotropic polarizability alpha (Bohr^3): 91.33
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3562
Electronic spatial extent r2 (Bohr^2): 1186.6018
Zero-point vibrational energy (Hartree): 0.232663
Internal energy at 0 K (Hartree): -352.368355
Internal energy at 298.15 K (Hartree): -352.360063
Enthalpy at 298.15 K (Hartree): -352.359119
Free energy at 298.15 K (Hartree): -352.400489
Heat capacity at 298.15 K (cal/mol K): 34.68
Atomization energy at 0 K (kcal/mol): -2348.7906598511
Atomization energy at 298.15 K (kcal/mol): -2365.8068214041
Atomization enthalpy at 298.15 K (kcal/mol): -2380.033705452
Atomization free energy at 298.15 K (kcal/mol): -2179.8432742361