Molecule SMILES: CC(CO)C#CC=O
Rotational constants A, B, C (GHz): 5.09717, 0.78729, 0.70765
Dipole moment mu (Debye): 2.9517
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1526.0105
Zero-point vibrational energy (Hartree): 0.127435
Internal energy at 0 K (Hartree): -383.715275
Internal energy at 298.15 K (Hartree): -383.705606
Enthalpy at 298.15 K (Hartree): -383.704662
Free energy at 298.15 K (Hartree): -383.751453
Heat capacity at 298.15 K (cal/mol K): 32.005
Atomization energy at 0 K (kcal/mol): -1570.8439072091
Atomization energy at 298.15 K (kcal/mol): -1578.997131646
Atomization enthalpy at 298.15 K (kcal/mol): -1587.887679158
Atomization free energy at 298.15 K (kcal/mol): -1466.533086139