Molecule SMILES: C1C(CO1)CC#CC=O
Rotational constants A, B, C (GHz): 6.3316, 0.56853, 0.53921
Dipole moment mu (Debye): 2.7488
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1946.5085
Zero-point vibrational energy (Hartree): 0.134198
Internal energy at 0 K (Hartree): -421.777313
Internal energy at 298.15 K (Hartree): -421.767846
Enthalpy at 298.15 K (Hartree): -421.766902
Free energy at 298.15 K (Hartree): -421.814817
Heat capacity at 298.15 K (cal/mol K): 31.319
Atomization energy at 0 K (kcal/mol): -1705.9252596031
Atomization energy at 298.15 K (kcal/mol): -1715.0944211111
Atomization enthalpy at 298.15 K (kcal/mol): -1724.577337119
Atomization free energy at 298.15 K (kcal/mol): -1593.319397062