Molecule SMILES: CC(CC=O)C#CC#C
Rotational constants A, B, C (GHz): 5.08365, 0.57701, 0.53648
Dipole moment mu (Debye): 1.8598
Isotropic polarizability alpha (Bohr^3): 92.99
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1962.868
Zero-point vibrational energy (Hartree): 0.131715
Internal energy at 0 K (Hartree): -384.649059
Internal energy at 298.15 K (Hartree): -384.638819
Enthalpy at 298.15 K (Hartree): -384.637875
Free energy at 298.15 K (Hartree): -384.685422
Heat capacity at 298.15 K (cal/mol K): 35.661
Atomization energy at 0 K (kcal/mol): -1762.1205730801
Atomization energy at 298.15 K (kcal/mol): -1770.8052976401
Atomization enthalpy at 298.15 K (kcal/mol): -1780.288213648
Atomization free energy at 298.15 K (kcal/mol): -1649.0547464421