Molecule SMILES: C1CC2C3C4CC2C1C34
Rotational constants A, B, C (GHz): 3.21295, 1.8334, 1.81716
Dipole moment mu (Debye): 0.0251
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0924
HOMO-LUMO gap (Hartree): 0.3476
Electronic spatial extent r2 (Bohr^2): 897.5312
Zero-point vibrational energy (Hartree): 0.188726
Internal energy at 0 K (Hartree): -349.984204
Internal energy at 298.15 K (Hartree): -349.978193
Enthalpy at 298.15 K (Hartree): -349.977249
Free energy at 298.15 K (Hartree): -350.014108
Heat capacity at 298.15 K (cal/mol K): 27.131
Atomization energy at 0 K (kcal/mol): -2108.41768982
Atomization energy at 298.15 K (kcal/mol): -2123.3109884261
Atomization enthalpy at 298.15 K (kcal/mol): -2135.165888454
Atomization free energy at 298.15 K (kcal/mol): -1964.8128826791