Molecule SMILES: CC#CC=O
Rotational constants A, B, C (GHz): 43.05987, 2.11932, 2.04564
Dipole moment mu (Debye): 3.783
Isotropic polarizability alpha (Bohr^3): 45.67
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 568.7849
Zero-point vibrational energy (Hartree): 0.065532
Internal energy at 0 K (Hartree): -229.928448
Internal energy at 298.15 K (Hartree): -229.922366
Enthalpy at 298.15 K (Hartree): -229.921422
Free energy at 298.15 K (Hartree): -229.958956
Heat capacity at 298.15 K (cal/mol K): 18.156
Atomization energy at 0 K (kcal/mol): -926.008128701
Atomization energy at 298.15 K (kcal/mol): -930.191103695
Atomization enthalpy at 298.15 K (kcal/mol): -934.932561699
Atomization free energy at 298.15 K (kcal/mol): -872.518634032