Molecule SMILES: CCC(=O)C(O)CC#C
Rotational constants A, B, C (GHz): 1.83068, 1.33015, 0.82219
Dipole moment mu (Debye): 2.4453
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1402.6901
Zero-point vibrational energy (Hartree): 0.155332
Internal energy at 0 K (Hartree): -423.0163
Internal energy at 298.15 K (Hartree): -423.005874
Enthalpy at 298.15 K (Hartree): -423.00493
Free energy at 298.15 K (Hartree): -423.052741
Heat capacity at 298.15 K (cal/mol K): 37.19
Atomization energy at 0 K (kcal/mol): -1855.5491330721
Atomization energy at 298.15 K (kcal/mol): -1865.893618937
Atomization enthalpy at 298.15 K (kcal/mol): -1876.562526955
Atomization free energy at 298.15 K (kcal/mol): -1728.905266692