Molecule SMILES: CC#CC(O)CC(C)=O
Rotational constants A, B, C (GHz): 3.99078, 0.66961, 0.63791
Dipole moment mu (Debye): 4.1552
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1820.1105
Zero-point vibrational energy (Hartree): 0.15478
Internal energy at 0 K (Hartree): -423.020582
Internal energy at 298.15 K (Hartree): -423.009342
Enthalpy at 298.15 K (Hartree): -423.008398
Free energy at 298.15 K (Hartree): -423.059059
Heat capacity at 298.15 K (cal/mol K): 37.973
Atomization energy at 0 K (kcal/mol): -1858.2361266101
Atomization energy at 298.15 K (kcal/mol): -1868.069820149
Atomization enthalpy at 298.15 K (kcal/mol): -1878.738728167
Atomization free energy at 298.15 K (kcal/mol): -1732.869868554