Molecule SMILES: C1CCCC2(CC1)CC2
Rotational constants A, B, C (GHz): 2.38198, 1.44339, 1.10837
Dipole moment mu (Debye): 0.1552
Isotropic polarizability alpha (Bohr^3): 91.54
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 1243.0294
Zero-point vibrational energy (Hartree): 0.232172
Internal energy at 0 K (Hartree): -352.364384
Internal energy at 298.15 K (Hartree): -352.355618
Enthalpy at 298.15 K (Hartree): -352.354674
Free energy at 298.15 K (Hartree): -352.397495
Heat capacity at 298.15 K (cal/mol K): 35.468
Atomization energy at 0 K (kcal/mol): -2346.298821612
Atomization energy at 298.15 K (kcal/mol): -2363.0175438991
Atomization enthalpy at 298.15 K (kcal/mol): -2377.244427947
Atomization free energy at 298.15 K (kcal/mol): -2177.96451229