Molecule SMILES: CCCCC(C)C#CC
Rotational constants A, B, C (GHz): 3.73285, 0.5294, 0.47896
Dipole moment mu (Debye): 0.1309
Isotropic polarizability alpha (Bohr^3): 99.74
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 2407.8868
Zero-point vibrational energy (Hartree): 0.226027
Internal energy at 0 K (Hartree): -352.350288
Internal energy at 298.15 K (Hartree): -352.338042
Enthalpy at 298.15 K (Hartree): -352.337098
Free energy at 298.15 K (Hartree): -352.390106
Heat capacity at 298.15 K (cal/mol K): 42.25
Atomization energy at 0 K (kcal/mol): -2337.453454748
Atomization energy at 298.15 K (kcal/mol): -2351.9884457151
Atomization enthalpy at 298.15 K (kcal/mol): -2366.215329763
Atomization free energy at 298.15 K (kcal/mol): -2173.3278482891