Molecule SMILES: CCN(C=N)C(=O)C#N
Rotational constants A, B, C (GHz): 2.48691, 1.36508, 0.95079
Dipole moment mu (Debye): 6.2677
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2762
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1215.3027
Zero-point vibrational energy (Hartree): 0.123225
Internal energy at 0 K (Hartree): -434.095941
Internal energy at 298.15 K (Hartree): -434.086454
Enthalpy at 298.15 K (Hartree): -434.08551
Free energy at 298.15 K (Hartree): -434.13109
Heat capacity at 298.15 K (cal/mol K): 32.624
Atomization energy at 0 K (kcal/mol): -1596.387916072
Atomization energy at 298.15 K (kcal/mol): -1604.654719638
Atomization enthalpy at 298.15 K (kcal/mol): -1613.544639641
Atomization free energy at 298.15 K (kcal/mol): -1488.321453637