Molecule SMILES: CC1CC2(C1)CCCC2
Rotational constants A, B, C (GHz): 3.75235, 0.98637, 0.95049
Dipole moment mu (Debye): 0.0816
Isotropic polarizability alpha (Bohr^3): 92.38
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3536
Electronic spatial extent r2 (Bohr^2): 1418.1173
Zero-point vibrational energy (Hartree): 0.230758
Internal energy at 0 K (Hartree): -352.372276
Internal energy at 298.15 K (Hartree): -352.363098
Enthalpy at 298.15 K (Hartree): -352.362154
Free energy at 298.15 K (Hartree): -352.406656
Heat capacity at 298.15 K (cal/mol K): 35.918
Atomization energy at 0 K (kcal/mol): -2351.25112264
Atomization energy at 298.15 K (kcal/mol): -2367.7113112191
Atomization enthalpy at 298.15 K (kcal/mol): -2381.938195267
Atomization free energy at 298.15 K (kcal/mol): -2183.7131222391