Molecule SMILES: CC1CCCC(C1)C#C
Rotational constants A, B, C (GHz): 2.25101, 1.31101, 1.062
Dipole moment mu (Debye): 0.5279
Isotropic polarizability alpha (Bohr^3): 90.62
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1284.2121
Zero-point vibrational energy (Hartree): 0.206669
Internal energy at 0 K (Hartree): -351.154864
Internal energy at 298.15 K (Hartree): -351.145654
Enthalpy at 298.15 K (Hartree): -351.14471
Free energy at 298.15 K (Hartree): -351.1883
Heat capacity at 298.15 K (cal/mol K): 36.485
Atomization energy at 0 K (kcal/mol): -2215.165755846
Atomization energy at 298.15 K (kcal/mol): -2229.8287586491
Atomization enthalpy at 298.15 K (kcal/mol): -2242.869650687
Atomization free energy at 298.15 K (kcal/mol): -2060.4063487211