Molecule SMILES: C(#N)C(C(=O)N)C(=O)N
Rotational constants A, B, C (GHz): 1.90832, 1.45485, 1.14972
Dipole moment mu (Debye): 4.7847
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1115.2601
Zero-point vibrational energy (Hartree): 0.100523
Internal energy at 0 K (Hartree): -470.081159
Internal energy at 298.15 K (Hartree): -470.071904
Enthalpy at 298.15 K (Hartree): -470.07096
Free energy at 298.15 K (Hartree): -470.116282
Heat capacity at 298.15 K (cal/mol K): 32.464
Atomization energy at 0 K (kcal/mol): -1450.778845185
Atomization energy at 298.15 K (kcal/mol): -1457.4134978421
Atomization enthalpy at 298.15 K (kcal/mol): -1465.117425835
Atomization free energy at 298.15 K (kcal/mol): -1355.811005616