Molecule SMILES: CC1CCCC1(C)C#C
Rotational constants A, B, C (GHz): 2.18463, 1.45233, 1.16043
Dipole moment mu (Debye): 0.7057
Isotropic polarizability alpha (Bohr^3): 90.68
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1215.211
Zero-point vibrational energy (Hartree): 0.205255
Internal energy at 0 K (Hartree): -351.147251
Internal energy at 298.15 K (Hartree): -351.137425
Enthalpy at 298.15 K (Hartree): -351.13648
Free energy at 298.15 K (Hartree): -351.181213
Heat capacity at 298.15 K (cal/mol K): 38.19
Atomization energy at 0 K (kcal/mol): -2210.388529829
Atomization energy at 298.15 K (kcal/mol): -2224.6649870881
Atomization enthalpy at 298.15 K (kcal/mol): -2237.705251617
Atomization free energy at 298.15 K (kcal/mol): -2055.9591924381