Molecule SMILES: C(=O)NC(=O)C#CC#N
Rotational constants A, B, C (GHz): 7.70396, 0.60767, 0.56324
Dipole moment mu (Debye): 4.1478
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): -0.1108
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1755.7876
Zero-point vibrational energy (Hartree): 0.064567
Internal energy at 0 K (Hartree): -451.563782
Internal energy at 298.15 K (Hartree): -451.55515
Enthalpy at 298.15 K (Hartree): -451.554206
Free energy at 298.15 K (Hartree): -451.598525
Heat capacity at 298.15 K (cal/mol K): 28.38
Atomization energy at 0 K (kcal/mol): -1275.4095324641
Atomization energy at 298.15 K (kcal/mol): -1279.770092505
Atomization enthalpy at 298.15 K (kcal/mol): -1285.695032483
Atomization free energy at 298.15 K (kcal/mol): -1200.567789052