Molecule SMILES: CC1CC1CC(=O)C#C
Rotational constants A, B, C (GHz): 2.81649, 0.96661, 0.82767
Dipole moment mu (Debye): 3.0511
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0555
HOMO-LUMO gap (Hartree): 0.199
Electronic spatial extent r2 (Bohr^2): 1443.2525
Zero-point vibrational energy (Hartree): 0.156449
Internal energy at 0 K (Hartree): -385.857179
Internal energy at 298.15 K (Hartree): -385.84728
Enthalpy at 298.15 K (Hartree): -385.846336
Free energy at 298.15 K (Hartree): -385.893295
Heat capacity at 298.15 K (cal/mol K): 35.489
Atomization energy at 0 K (kcal/mol): -1892.375126246
Atomization energy at 298.15 K (kcal/mol): -1903.0509368631
Atomization enthalpy at 298.15 K (kcal/mol): -1913.719844881
Atomization free energy at 298.15 K (kcal/mol): -1765.7833431131