Molecule SMILES: CC1(C)C(CC1=O)C#C
Rotational constants A, B, C (GHz): 2.60945, 1.28321, 1.08339
Dipole moment mu (Debye): 2.0821
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1190.8229
Zero-point vibrational energy (Hartree): 0.155556
Internal energy at 0 K (Hartree): -385.874594
Internal energy at 298.15 K (Hartree): -385.864794
Enthalpy at 298.15 K (Hartree): -385.86385
Free energy at 298.15 K (Hartree): -385.909015
Heat capacity at 298.15 K (cal/mol K): 36.431
Atomization energy at 0 K (kcal/mol): -1903.3031954811
Atomization energy at 298.15 K (kcal/mol): -1914.0411294891
Atomization enthalpy at 298.15 K (kcal/mol): -1924.710037507
Atomization free energy at 298.15 K (kcal/mol): -1775.6477845931