Molecule SMILES: C#CC(=O)C(=O)CC#N
Rotational constants A, B, C (GHz): 4.3695, 0.90181, 0.75091
Dipole moment mu (Debye): 4.289
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.1261
HOMO-LUMO gap (Hartree): 0.1536
Electronic spatial extent r2 (Bohr^2): 1371.3291
Zero-point vibrational energy (Hartree): 0.073613
Internal energy at 0 K (Hartree): -435.477281
Internal energy at 298.15 K (Hartree): -435.468165
Enthalpy at 298.15 K (Hartree): -435.467221
Free energy at 298.15 K (Hartree): -435.512738
Heat capacity at 298.15 K (cal/mol K): 30.516
Atomization energy at 0 K (kcal/mol): -1369.733547799
Atomization energy at 298.15 K (kcal/mol): -1374.679573737
Atomization enthalpy at 298.15 K (kcal/mol): -1381.19750972
Atomization free energy at 298.15 K (kcal/mol): -1288.9624718461