Molecule SMILES: CC(C=O)C#CC=O
Rotational constants A, B, C (GHz): 4.37892, 0.86014, 0.76886
Dipole moment mu (Debye): 2.9098
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.073
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1410.2613
Zero-point vibrational energy (Hartree): 0.103418
Internal energy at 0 K (Hartree): -382.52552
Internal energy at 298.15 K (Hartree): -382.51635
Enthalpy at 298.15 K (Hartree): -382.515406
Free energy at 298.15 K (Hartree): -382.561369
Heat capacity at 298.15 K (cal/mol K): 29.574
Atomization energy at 0 K (kcal/mol): -1452.113556828
Atomization energy at 298.15 K (kcal/mol): -1458.802802768
Atomization enthalpy at 298.15 K (kcal/mol): -1466.50735827
Atomization free energy at 298.15 K (kcal/mol): -1360.967247069