Molecule SMILES: CC#CC#CC(=O)C
Rotational constants A, B, C (GHz): 9.55961, 0.64175, 0.60591
Dipole moment mu (Debye): 4.1715
Isotropic polarizability alpha (Bohr^3): 89.78
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1786.8499
Zero-point vibrational energy (Hartree): 0.103729
Internal energy at 0 K (Hartree): -345.383555
Internal energy at 298.15 K (Hartree): -345.375042
Enthalpy at 298.15 K (Hartree): -345.374098
Free energy at 298.15 K (Hartree): -345.417569
Heat capacity at 298.15 K (cal/mol K): 28.597
Atomization energy at 0 K (kcal/mol): -1499.7050944061
Atomization energy at 298.15 K (kcal/mol): -1506.8072412681
Atomization enthalpy at 298.15 K (kcal/mol): -1514.51179677
Atomization free energy at 298.15 K (kcal/mol): -1407.6633293041