Molecule SMILES: CCC#CC(O)CC=O
Rotational constants A, B, C (GHz): 4.00227, 0.55631, 0.5135
Dipole moment mu (Debye): 4.0403
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 2143.6977
Zero-point vibrational energy (Hartree): 0.155369
Internal energy at 0 K (Hartree): -423.00657
Internal energy at 298.15 K (Hartree): -422.995573
Enthalpy at 298.15 K (Hartree): -422.994629
Free energy at 298.15 K (Hartree): -423.044925
Heat capacity at 298.15 K (cal/mol K): 37.153
Atomization energy at 0 K (kcal/mol): -1849.4434705021
Atomization energy at 298.15 K (kcal/mol): -1859.429648728
Atomization enthalpy at 298.15 K (kcal/mol): -1870.098556746
Atomization free energy at 298.15 K (kcal/mol): -1724.000656348