Molecule SMILES: C1CCC2(C1)CCC2
Rotational constants A, B, C (GHz): 3.99239, 1.55771, 1.45478
Dipole moment mu (Debye): 0.0734
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3572
Electronic spatial extent r2 (Bohr^2): 995.1835
Zero-point vibrational energy (Hartree): 0.202838
Internal energy at 0 K (Hartree): -313.080109
Internal energy at 298.15 K (Hartree): -313.072311
Enthalpy at 298.15 K (Hartree): -313.071367
Free energy at 298.15 K (Hartree): -313.113266
Heat capacity at 298.15 K (cal/mol K): 30.329
Atomization energy at 0 K (kcal/mol): -2072.104371499
Atomization energy at 298.15 K (kcal/mol): -2086.7642367571
Atomization enthalpy at 298.15 K (kcal/mol): -2099.212760299
Atomization free energy at 298.15 K (kcal/mol): -1926.2970077681