Molecule SMILES: CCC(=O)C#CC#C
Rotational constants A, B, C (GHz): 7.909, 0.77824, 0.71472
Dipole moment mu (Debye): 2.8982
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.077
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1511.522
Zero-point vibrational energy (Hartree): 0.103631
Internal energy at 0 K (Hartree): -345.369809
Internal energy at 298.15 K (Hartree): -345.36086
Enthalpy at 298.15 K (Hartree): -345.359916
Free energy at 298.15 K (Hartree): -345.404113
Heat capacity at 298.15 K (cal/mol K): 30.729
Atomization energy at 0 K (kcal/mol): -1491.079355692
Atomization energy at 298.15 K (kcal/mol): -1497.90790863
Atomization enthalpy at 298.15 K (kcal/mol): -1505.612464132
Atomization free energy at 298.15 K (kcal/mol): -1399.2195682