Molecule SMILES: CC(=O)C#CC1(CC1)C
Rotational constants A, B, C (GHz): 3.62321, 0.73926, 0.65037
Dipole moment mu (Debye): 3.8044
Isotropic polarizability alpha (Bohr^3): 90.6
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1755.5639
Zero-point vibrational energy (Hartree): 0.156188
Internal energy at 0 K (Hartree): -385.87772
Internal energy at 298.15 K (Hartree): -385.867483
Enthalpy at 298.15 K (Hartree): -385.866539
Free energy at 298.15 K (Hartree): -385.914317
Heat capacity at 298.15 K (cal/mol K): 36.05
Atomization energy at 0 K (kcal/mol): -1905.2647886151
Atomization energy at 298.15 K (kcal/mol): -1915.72850119
Atomization enthalpy at 298.15 K (kcal/mol): -1926.397409208
Atomization free energy at 298.15 K (kcal/mol): -1778.974837311