Molecule SMILES: C#CCC1CCCCC1
Rotational constants A, B, C (GHz): 3.52403, 0.92414, 0.7802
Dipole moment mu (Debye): 0.7706
Isotropic polarizability alpha (Bohr^3): 91.39
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1516.5725
Zero-point vibrational energy (Hartree): 0.207094
Internal energy at 0 K (Hartree): -351.153957
Internal energy at 298.15 K (Hartree): -351.144853
Enthalpy at 298.15 K (Hartree): -351.143908
Free energy at 298.15 K (Hartree): -351.187734
Heat capacity at 298.15 K (cal/mol K): 35.816
Atomization energy at 0 K (kcal/mol): -2214.596605183
Atomization energy at 298.15 K (kcal/mol): -2229.3261239401
Atomization enthalpy at 298.15 K (kcal/mol): -2242.366388469
Atomization free energy at 298.15 K (kcal/mol): -2060.051178627