Molecule SMILES: CCC#CC(CO)C=O
Rotational constants A, B, C (GHz): 2.95131, 0.68416, 0.579
Dipole moment mu (Debye): 3.232
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1924.3736
Zero-point vibrational energy (Hartree): 0.155689
Internal energy at 0 K (Hartree): -423.005582
Internal energy at 298.15 K (Hartree): -422.994551
Enthalpy at 298.15 K (Hartree): -422.993607
Free energy at 298.15 K (Hartree): -423.044824
Heat capacity at 298.15 K (cal/mol K): 37.049
Atomization energy at 0 K (kcal/mol): -1848.8234916101
Atomization energy at 298.15 K (kcal/mol): -1858.7883345301
Atomization enthalpy at 298.15 K (kcal/mol): -1869.457242548
Atomization free energy at 298.15 K (kcal/mol): -1723.9372779391