Molecule SMILES: CCCCC(C)C#C
Rotational constants A, B, C (GHz): 4.92337, 0.77608, 0.69859
Dipole moment mu (Debye): 0.7563
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1668.2686
Zero-point vibrational energy (Hartree): 0.197662
Internal energy at 0 K (Hartree): -313.050976
Internal energy at 298.15 K (Hartree): -313.040598
Enthalpy at 298.15 K (Hartree): -313.039654
Free energy at 298.15 K (Hartree): -313.08667
Heat capacity at 298.15 K (cal/mol K): 37.248
Atomization energy at 0 K (kcal/mol): -2053.823151802
Atomization energy at 298.15 K (kcal/mol): -2066.86404384
Atomization enthalpy at 298.15 K (kcal/mol): -2079.312567382
Atomization free energy at 298.15 K (kcal/mol): -1909.6077784041