Molecule SMILES: CC(=O)CC#CC=O
Rotational constants A, B, C (GHz): 8.50246, 0.73706, 0.68394
Dipole moment mu (Debye): 4.6788
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1550.4521
Zero-point vibrational energy (Hartree): 0.102761
Internal energy at 0 K (Hartree): -382.536847
Internal energy at 298.15 K (Hartree): -382.527463
Enthalpy at 298.15 K (Hartree): -382.526519
Free energy at 298.15 K (Hartree): -382.574133
Heat capacity at 298.15 K (cal/mol K): 29.864
Atomization energy at 0 K (kcal/mol): -1459.2213512711
Atomization energy at 298.15 K (kcal/mol): -1465.776310285
Atomization enthalpy at 298.15 K (kcal/mol): -1473.480865787
Atomization free energy at 298.15 K (kcal/mol): -1368.976771945