Molecule SMILES: CCCCC1CCC1C
Rotational constants A, B, C (GHz): 3.71268, 0.64634, 0.58863
Dipole moment mu (Debye): 0.112
Isotropic polarizability alpha (Bohr^3): 96.92
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3601
Electronic spatial extent r2 (Bohr^2): 2052.1559
Zero-point vibrational energy (Hartree): 0.251648
Internal energy at 0 K (Hartree): -353.561903
Internal energy at 298.15 K (Hartree): -353.550973
Enthalpy at 298.15 K (Hartree): -353.550028
Free energy at 298.15 K (Hartree): -353.598628
Heat capacity at 298.15 K (cal/mol K): 40.453
Atomization energy at 0 K (kcal/mol): -2469.901151869
Atomization energy at 298.15 K (kcal/mol): -2487.0390501681
Atomization enthalpy at 298.15 K (kcal/mol): -2502.451298717
Atomization free energy at 298.15 K (kcal/mol): -2290.4636983011