Molecule SMILES: CC1CC1C1CCCC1
Rotational constants A, B, C (GHz): 3.21382, 0.96636, 0.83413
Dipole moment mu (Debye): 0.0816
Isotropic polarizability alpha (Bohr^3): 92.74
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3393
Electronic spatial extent r2 (Bohr^2): 1516.1271
Zero-point vibrational energy (Hartree): 0.230624
Internal energy at 0 K (Hartree): -352.36629
Internal energy at 298.15 K (Hartree): -352.356683
Enthalpy at 298.15 K (Hartree): -352.355739
Free energy at 298.15 K (Hartree): -352.401703
Heat capacity at 298.15 K (cal/mol K): 36.432
Atomization energy at 0 K (kcal/mol): -2347.494853766
Atomization energy at 298.15 K (kcal/mol): -2363.6858409841
Atomization enthalpy at 298.15 K (kcal/mol): -2377.912725032
Atomization free energy at 298.15 K (kcal/mol): -2180.6050701621