Molecule SMILES: CC(C)(C)C#CC1CC1
Rotational constants A, B, C (GHz): 3.46015, 0.69195, 0.68655
Dipole moment mu (Debye): 0.2415
Isotropic polarizability alpha (Bohr^3): 97.44
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1841.3947
Zero-point vibrational energy (Hartree): 0.203281
Internal energy at 0 K (Hartree): -351.129697
Internal energy at 298.15 K (Hartree): -351.118847
Enthalpy at 298.15 K (Hartree): -351.117903
Free energy at 298.15 K (Hartree): -351.167774
Heat capacity at 298.15 K (cal/mol K): 39.892
Atomization energy at 0 K (kcal/mol): -2199.3732368431
Atomization energy at 298.15 K (kcal/mol): -2213.0071248861
Atomization enthalpy at 298.15 K (kcal/mol): -2226.048016924
Atomization free energy at 298.15 K (kcal/mol): -2047.5260989871