Molecule SMILES: CC(=O)C1(CC1)C#C
Rotational constants A, B, C (GHz): 2.72587, 2.08683, 1.31119
Dipole moment mu (Debye): 2.011
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 936.6215
Zero-point vibrational energy (Hartree): 0.12759
Internal energy at 0 K (Hartree): -346.584283
Internal energy at 298.15 K (Hartree): -346.575811
Enthalpy at 298.15 K (Hartree): -346.574867
Free energy at 298.15 K (Hartree): -346.617216
Heat capacity at 298.15 K (cal/mol K): 31.265
Atomization energy at 0 K (kcal/mol): -1625.3211010441
Atomization energy at 298.15 K (kcal/mol): -1634.226081263
Atomization enthalpy at 298.15 K (kcal/mol): -1643.116628775
Atomization free energy at 298.15 K (kcal/mol): -1519.230036941