Molecule SMILES: C1CC2CCCC(C1)C2
Rotational constants A, B, C (GHz): 2.06835, 1.83391, 1.4964
Dipole moment mu (Debye): 0.0015
Isotropic polarizability alpha (Bohr^3): 90.27
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.347
Electronic spatial extent r2 (Bohr^2): 1083.0047
Zero-point vibrational energy (Hartree): 0.23553
Internal energy at 0 K (Hartree): -352.399087
Internal energy at 298.15 K (Hartree): -352.391559
Enthalpy at 298.15 K (Hartree): -352.390615
Free energy at 298.15 K (Hartree): -352.430428
Heat capacity at 298.15 K (cal/mol K): 32.565
Atomization energy at 0 K (kcal/mol): -2368.0752664391
Atomization energy at 298.15 K (kcal/mol): -2385.5708448681
Atomization enthalpy at 298.15 K (kcal/mol): -2399.797728916
Atomization free energy at 298.15 K (kcal/mol): -2198.6302661871