Molecule SMILES: CCC(=O)CC(O)C#C
Rotational constants A, B, C (GHz): 4.07028, 0.76312, 0.72587
Dipole moment mu (Debye): 3.3958
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1615.9731
Zero-point vibrational energy (Hartree): 0.154803
Internal energy at 0 K (Hartree): -423.009669
Internal energy at 298.15 K (Hartree): -422.99888
Enthalpy at 298.15 K (Hartree): -422.997935
Free energy at 298.15 K (Hartree): -423.046782
Heat capacity at 298.15 K (cal/mol K): 37.8
Atomization energy at 0 K (kcal/mol): -1851.388120893
Atomization energy at 298.15 K (kcal/mol): -1861.504820991
Atomization enthalpy at 298.15 K (kcal/mol): -1872.1731015
Atomization free energy at 298.15 K (kcal/mol): -1725.165940561