Molecule SMILES: C(=O)NC(=N)C#CC#N
Rotational constants A, B, C (GHz): 7.34415, 0.60911, 0.56246
Dipole moment mu (Debye): 2.3312
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0995
HOMO-LUMO gap (Hartree): 0.1738
Electronic spatial extent r2 (Bohr^2): 1770.5114
Zero-point vibrational energy (Hartree): 0.077031
Internal energy at 0 K (Hartree): -431.667812
Internal energy at 298.15 K (Hartree): -431.659078
Enthalpy at 298.15 K (Hartree): -431.658134
Free energy at 298.15 K (Hartree): -431.702768
Heat capacity at 298.15 K (cal/mol K): 29.272
Atomization energy at 0 K (kcal/mol): -1328.418355239
Atomization energy at 298.15 K (kcal/mol): -1333.603462106
Atomization enthalpy at 298.15 K (kcal/mol): -1340.121398089
Atomization free energy at 298.15 K (kcal/mol): -1246.972707111