Molecule SMILES: CC#CC(=O)C(=O)C#N
Rotational constants A, B, C (GHz): 4.53088, 0.82486, 0.70087
Dipole moment mu (Debye): 5.874
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.2871
LUMO energy (Hartree): -0.134
HOMO-LUMO gap (Hartree): 0.1531
Electronic spatial extent r2 (Bohr^2): 1504.9872
Zero-point vibrational energy (Hartree): 0.073738
Internal energy at 0 K (Hartree): -435.480376
Internal energy at 298.15 K (Hartree): -435.470755
Enthalpy at 298.15 K (Hartree): -435.469811
Free energy at 298.15 K (Hartree): -435.517712
Heat capacity at 298.15 K (cal/mol K): 30.679
Atomization energy at 0 K (kcal/mol): -1371.6756881541
Atomization energy at 298.15 K (kcal/mol): -1376.304822047
Atomization enthalpy at 298.15 K (kcal/mol): -1382.82275803
Atomization free energy at 298.15 K (kcal/mol): -1292.083701612