Molecule SMILES: CCC#CC#CC=O
Rotational constants A, B, C (GHz): 16.72035, 0.54271, 0.52909
Dipole moment mu (Debye): 4.8589
Isotropic polarizability alpha (Bohr^3): 91.64
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0796
HOMO-LUMO gap (Hartree): 0.177
Electronic spatial extent r2 (Bohr^2): 1999.5772
Zero-point vibrational energy (Hartree): 0.104726
Internal energy at 0 K (Hartree): -345.369532
Internal energy at 298.15 K (Hartree): -345.360448
Enthalpy at 298.15 K (Hartree): -345.359503
Free energy at 298.15 K (Hartree): -345.405215
Heat capacity at 298.15 K (cal/mol K): 29.617
Atomization energy at 0 K (kcal/mol): -1490.905535699
Atomization energy at 298.15 K (kcal/mol): -1497.6493749221
Atomization enthalpy at 298.15 K (kcal/mol): -1505.353302915
Atomization free energy at 298.15 K (kcal/mol): -1399.9110831181