Molecule SMILES: C#CC(=O)C(=O)C#N
Rotational constants A, B, C (GHz): 4.81953, 1.44012, 1.1088
Dipole moment mu (Debye): 4.3104
Isotropic polarizability alpha (Bohr^3): 57.25
HOMO energy (Hartree): -0.2989
LUMO energy (Hartree): -0.1452
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 940.8656
Zero-point vibrational energy (Hartree): 0.045498
Internal energy at 0 K (Hartree): -396.174352
Internal energy at 298.15 K (Hartree): -396.166604
Enthalpy at 298.15 K (Hartree): -396.165659
Free energy at 298.15 K (Hartree): -396.207335
Heat capacity at 298.15 K (cal/mol K): 25.522
Atomization energy at 0 K (kcal/mol): -1083.8335448001
Atomization energy at 298.15 K (kcal/mol): -1086.971717309
Atomization enthalpy at 298.15 K (kcal/mol): -1091.710665277
Atomization free energy at 298.15 K (kcal/mol): -1024.008091758