Molecule SMILES: CC1(C)CC1C#CC=O
Rotational constants A, B, C (GHz): 4.33971, 0.66638, 0.64079
Dipole moment mu (Debye): 4.766
Isotropic polarizability alpha (Bohr^3): 92.96
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1783.0844
Zero-point vibrational energy (Hartree): 0.156278
Internal energy at 0 K (Hartree): -385.869185
Internal energy at 298.15 K (Hartree): -385.859081
Enthalpy at 298.15 K (Hartree): -385.858136
Free energy at 298.15 K (Hartree): -385.904956
Heat capacity at 298.15 K (cal/mol K): 35.835
Atomization energy at 0 K (kcal/mol): -1899.9089993001
Atomization energy at 298.15 K (kcal/mol): -1910.4561705721
Atomization enthalpy at 298.15 K (kcal/mol): -1921.124451081
Atomization free energy at 298.15 K (kcal/mol): -1773.1007255621