Molecule SMILES: C#CC(CCC=O)C#C
Rotational constants A, B, C (GHz): 2.68977, 0.8088, 0.64825
Dipole moment mu (Debye): 2.2763
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1651.4452
Zero-point vibrational energy (Hartree): 0.131315
Internal energy at 0 K (Hartree): -384.625335
Internal energy at 298.15 K (Hartree): -384.615172
Enthalpy at 298.15 K (Hartree): -384.614228
Free energy at 298.15 K (Hartree): -384.661596
Heat capacity at 298.15 K (cal/mol K): 35.663
Atomization energy at 0 K (kcal/mol): -1747.2335495641
Atomization energy at 298.15 K (kcal/mol): -1755.9665923171
Atomization enthalpy at 298.15 K (kcal/mol): -1765.449508325
Atomization free energy at 298.15 K (kcal/mol): -1634.103717008