Molecule SMILES: CC#CC#CCC=O
Rotational constants A, B, C (GHz): 12.55092, 0.56236, 0.54528
Dipole moment mu (Debye): 2.9417
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1942.097
Zero-point vibrational energy (Hartree): 0.103671
Internal energy at 0 K (Hartree): -345.372524
Internal energy at 298.15 K (Hartree): -345.363171
Enthalpy at 298.15 K (Hartree): -345.362227
Free energy at 298.15 K (Hartree): -345.409257
Heat capacity at 298.15 K (cal/mol K): 30.171
Atomization energy at 0 K (kcal/mol): -1492.783042627
Atomization energy at 298.15 K (kcal/mol): -1499.3580819291
Atomization enthalpy at 298.15 K (kcal/mol): -1507.062637431
Atomization free energy at 298.15 K (kcal/mol): -1402.4474744961