Molecule SMILES: CNC(=O)C#CC#N
Rotational constants A, B, C (GHz): 8.16953, 0.79467, 0.72756
Dipole moment mu (Debye): 5.2515
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2819
LUMO energy (Hartree): -0.0831
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1435.7568
Zero-point vibrational energy (Hartree): 0.083105
Internal energy at 0 K (Hartree): -377.531945
Internal energy at 298.15 K (Hartree): -377.523454
Enthalpy at 298.15 K (Hartree): -377.52251
Free energy at 298.15 K (Hartree): -377.566077
Heat capacity at 298.15 K (cal/mol K): 27.792
Atomization energy at 0 K (kcal/mol): -1295.612812228
Atomization energy at 298.15 K (kcal/mol): -1300.950403782
Atomization enthalpy at 298.15 K (kcal/mol): -1307.468967274
Atomization free energy at 298.15 K (kcal/mol): -1216.399841122