Molecule SMILES: CC(C1CC1)C1CCC1
Rotational constants A, B, C (GHz): 2.80728, 1.05098, 0.81862
Dipole moment mu (Debye): 0.1185
Isotropic polarizability alpha (Bohr^3): 92.8
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3509
Electronic spatial extent r2 (Bohr^2): 1504.2981
Zero-point vibrational energy (Hartree): 0.2293
Internal energy at 0 K (Hartree): -352.3382
Internal energy at 298.15 K (Hartree): -352.328503
Enthalpy at 298.15 K (Hartree): -352.327559
Free energy at 298.15 K (Hartree): -352.372901
Heat capacity at 298.15 K (cal/mol K): 37.319
Atomization energy at 0 K (kcal/mol): -2329.868125956
Atomization energy at 298.15 K (kcal/mol): -2346.0026373641
Atomization enthalpy at 298.15 K (kcal/mol): -2360.229521412
Atomization free energy at 298.15 K (kcal/mol): -2162.5315559441