Molecule SMILES: CC(C)(CC1CC1)C#C
Rotational constants A, B, C (GHz): 2.97964, 0.92151, 0.88049
Dipole moment mu (Debye): 0.7243
Isotropic polarizability alpha (Bohr^3): 91.84
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1479.1761
Zero-point vibrational energy (Hartree): 0.203208
Internal energy at 0 K (Hartree): -351.114736
Internal energy at 298.15 K (Hartree): -351.104289
Enthalpy at 298.15 K (Hartree): -351.103345
Free energy at 298.15 K (Hartree): -351.149852
Heat capacity at 298.15 K (cal/mol K): 39.892
Atomization energy at 0 K (kcal/mol): -2189.985074694
Atomization energy at 298.15 K (kcal/mol): -2203.8718488641
Atomization enthalpy at 298.15 K (kcal/mol): -2216.912740902
Atomization free energy at 298.15 K (kcal/mol): -2036.2798826891