Molecule SMILES: CC(CO)CC#CC=O
Rotational constants A, B, C (GHz): 5.93926, 0.5108, 0.48987
Dipole moment mu (Debye): 4.503
Isotropic polarizability alpha (Bohr^3): 84.38
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 2162.7016
Zero-point vibrational energy (Hartree): 0.155634
Internal energy at 0 K (Hartree): -423.003534
Internal energy at 298.15 K (Hartree): -422.992579
Enthalpy at 298.15 K (Hartree): -422.991635
Free energy at 298.15 K (Hartree): -423.041724
Heat capacity at 298.15 K (cal/mol K): 36.868
Atomization energy at 0 K (kcal/mol): -1847.5383531781
Atomization energy at 298.15 K (kcal/mol): -1857.550886782
Atomization enthalpy at 298.15 K (kcal/mol): -1868.2197948
Atomization free energy at 298.15 K (kcal/mol): -1721.992000039