Molecule SMILES: C#CC(=O)C#CC=O
Rotational constants A, B, C (GHz): 4.85409, 0.91515, 0.79252
Dipole moment mu (Debye): 3.259
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2888
LUMO energy (Hartree): -0.1036
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1304.6084
Zero-point vibrational energy (Hartree): 0.056781
Internal energy at 0 K (Hartree): -380.079348
Internal energy at 298.15 K (Hartree): -380.071185
Enthalpy at 298.15 K (Hartree): -380.07024
Free energy at 298.15 K (Hartree): -380.113353
Heat capacity at 298.15 K (cal/mol K): 26.423
Atomization energy at 0 K (kcal/mol): -1172.821851108
Atomization energy at 298.15 K (kcal/mol): -1176.588787635
Atomization enthalpy at 298.15 K (kcal/mol): -1181.920731608
Atomization free energy at 298.15 K (kcal/mol): -1107.260338297