Molecule SMILES: CC#CC#CC=O
Rotational constants A, B, C (GHz): 38.60765, 0.77693, 0.76525
Dipole moment mu (Debye): 4.6751
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0807
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1390.2566
Zero-point vibrational energy (Hartree): 0.075774
Internal energy at 0 K (Hartree): -306.081547
Internal energy at 298.15 K (Hartree): -306.07355
Enthalpy at 298.15 K (Hartree): -306.072606
Free energy at 298.15 K (Hartree): -306.117159
Heat capacity at 298.15 K (cal/mol K): 24.939
Atomization energy at 0 K (kcal/mol): -1214.383027196
Atomization energy at 298.15 K (kcal/mol): -1219.1426829611
Atomization enthalpy at 298.15 K (kcal/mol): -1225.068877957
Atomization free energy at 298.15 K (kcal/mol): -1145.8421016531