Molecule SMILES: CCCCC1CCC1
Rotational constants A, B, C (GHz): 6.37542, 0.74291, 0.69941
Dipole moment mu (Debye): 0.0798
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.371
Electronic spatial extent r2 (Bohr^2): 1717.8541
Zero-point vibrational energy (Hartree): 0.223724
Internal energy at 0 K (Hartree): -314.273144
Internal energy at 298.15 K (Hartree): -314.263639
Enthalpy at 298.15 K (Hartree): -314.262695
Free energy at 298.15 K (Hartree): -314.308025
Heat capacity at 298.15 K (cal/mol K): 34.874
Atomization energy at 0 K (kcal/mol): -2192.8929514
Atomization energy at 298.15 K (kcal/mol): -2208.2587642831
Atomization enthalpy at 298.15 K (kcal/mol): -2221.893279835
Atomization free energy at 298.15 K (kcal/mol): -2034.796451413