Molecule SMILES: C#CC(=O)NC(=O)CN
Rotational constants A, B, C (GHz): 4.21777, 0.81087, 0.68538
Dipole moment mu (Debye): 4.8149
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1553.2099
Zero-point vibrational energy (Hartree): 0.110424
Internal energy at 0 K (Hartree): -453.948725
Internal energy at 298.15 K (Hartree): -453.938826
Enthalpy at 298.15 K (Hartree): -453.937881
Free energy at 298.15 K (Hartree): -453.985078
Heat capacity at 298.15 K (cal/mol K): 33.597
Atomization energy at 0 K (kcal/mol): -1516.279489623
Atomization energy at 298.15 K (kcal/mol): -1523.399206737
Atomization enthalpy at 298.15 K (kcal/mol): -1531.695503226
Atomization free energy at 298.15 K (kcal/mol): -1415.706112157