Molecule SMILES: CC1(O)CC1C#CC=O
Rotational constants A, B, C (GHz): 4.47196, 0.6649, 0.63834
Dipole moment mu (Debye): 5.3682
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1730.8801
Zero-point vibrational energy (Hartree): 0.13231
Internal energy at 0 K (Hartree): -421.792559
Internal energy at 298.15 K (Hartree): -421.782676
Enthalpy at 298.15 K (Hartree): -421.781732
Free energy at 298.15 K (Hartree): -421.828196
Heat capacity at 298.15 K (cal/mol K): 34.811
Atomization energy at 0 K (kcal/mol): -1715.4922618171
Atomization energy at 298.15 K (kcal/mol): -1724.4003795811
Atomization enthalpy at 298.15 K (kcal/mol): -1733.883295589
Atomization free energy at 298.15 K (kcal/mol): -1601.714839973