Molecule SMILES: CNC(=O)CC#CC#N
Rotational constants A, B, C (GHz): 3.62066, 0.70723, 0.59605
Dipole moment mu (Debye): 1.916
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1738.7436
Zero-point vibrational energy (Hartree): 0.111449
Internal energy at 0 K (Hartree): -416.829629
Internal energy at 298.15 K (Hartree): -416.819876
Enthalpy at 298.15 K (Hartree): -416.818932
Free energy at 298.15 K (Hartree): -416.866231
Heat capacity at 298.15 K (cal/mol K): 32.655
Atomization energy at 0 K (kcal/mol): -1578.2215305221
Atomization energy at 298.15 K (kcal/mol): -1585.433491459
Atomization enthalpy at 298.15 K (kcal/mol): -1593.730415457
Atomization free energy at 298.15 K (kcal/mol): -1478.060426469