Molecule SMILES: CC#CC(O)CC#C
Rotational constants A, B, C (GHz): 6.27993, 0.83911, 0.76392
Dipole moment mu (Debye): 2.4314
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1461.7268
Zero-point vibrational energy (Hartree): 0.126579
Internal energy at 0 K (Hartree): -346.540689
Internal energy at 298.15 K (Hartree): -346.530837
Enthalpy at 298.15 K (Hartree): -346.529893
Free energy at 298.15 K (Hartree): -346.57654
Heat capacity at 298.15 K (cal/mol K): 33.617
Atomization energy at 0 K (kcal/mol): -1597.965473698
Atomization energy at 298.15 K (kcal/mol): -1606.0044914971
Atomization enthalpy at 298.15 K (kcal/mol): -1614.895039009
Atomization free energy at 298.15 K (kcal/mol): -1493.7054808571