Molecule SMILES: C(#CC(=O)N)C(=O)C#N
Rotational constants A, B, C (GHz): 3.68633, 0.69128, 0.64817
Dipole moment mu (Debye): 5.0642
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2934
LUMO energy (Hartree): -0.1234
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1633.8401
Zero-point vibrational energy (Hartree): 0.063667
Internal energy at 0 K (Hartree): -451.55021
Internal energy at 298.15 K (Hartree): -451.540983
Enthalpy at 298.15 K (Hartree): -451.540039
Free energy at 298.15 K (Hartree): -451.58643
Heat capacity at 298.15 K (cal/mol K): 30.089
Atomization energy at 0 K (kcal/mol): -1266.892980316
Atomization energy at 298.15 K (kcal/mol): -1270.8801725021
Atomization enthalpy at 298.15 K (kcal/mol): -1276.80511248
Atomization free energy at 298.15 K (kcal/mol): -1192.9780676971