Molecule SMILES: CCCC1CCCC1
Rotational constants A, B, C (GHz): 5.20171, 0.93739, 0.84103
Dipole moment mu (Debye): 0.0794
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2977
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3809
Electronic spatial extent r2 (Bohr^2): 1470.3482
Zero-point vibrational energy (Hartree): 0.224911
Internal energy at 0 K (Hartree): -314.299918
Internal energy at 298.15 K (Hartree): -314.290574
Enthalpy at 298.15 K (Hartree): -314.289629
Free energy at 298.15 K (Hartree): -314.335839
Heat capacity at 298.15 K (cal/mol K): 34.064
Atomization energy at 0 K (kcal/mol): -2209.693877366
Atomization energy at 298.15 K (kcal/mol): -2225.1607191981
Atomization enthalpy at 298.15 K (kcal/mol): -2238.794607241
Atomization free energy at 298.15 K (kcal/mol): -2052.2499867391