Molecule SMILES: CCCCC1(CC1)CC
Rotational constants A, B, C (GHz): 2.44551, 0.79266, 0.6773
Dipole moment mu (Debye): 0.1287
Isotropic polarizability alpha (Bohr^3): 96.57
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3413
Electronic spatial extent r2 (Bohr^2): 1860.5875
Zero-point vibrational energy (Hartree): 0.250887
Internal energy at 0 K (Hartree): -353.560816
Internal energy at 298.15 K (Hartree): -353.549569
Enthalpy at 298.15 K (Hartree): -353.548625
Free energy at 298.15 K (Hartree): -353.597899
Heat capacity at 298.15 K (cal/mol K): 41.711
Atomization energy at 0 K (kcal/mol): -2469.219049586
Atomization energy at 298.15 K (kcal/mol): -2486.1580275321
Atomization enthalpy at 298.15 K (kcal/mol): -2501.57090359
Atomization free energy at 298.15 K (kcal/mol): -2290.00624424