Molecule SMILES: CC(=O)C#CC#C
Rotational constants A, B, C (GHz): 10.17342, 1.10755, 1.00502
Dipole moment mu (Debye): 3.0502
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.079
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1072.1874
Zero-point vibrational energy (Hartree): 0.075267
Internal energy at 0 K (Hartree): -306.080007
Internal energy at 298.15 K (Hartree): -306.072425
Enthalpy at 298.15 K (Hartree): -306.071481
Free energy at 298.15 K (Hartree): -306.112041
Heat capacity at 298.15 K (cal/mol K): 25.723
Atomization energy at 0 K (kcal/mol): -1213.416663336
Atomization energy at 298.15 K (kcal/mol): -1218.436735336
Atomization enthalpy at 298.15 K (kcal/mol): -1224.362930332
Atomization free energy at 298.15 K (kcal/mol): -1142.630510591