Molecule SMILES: C(C#N)NC(=O)NC=N
Rotational constants A, B, C (GHz): 4.81257, 0.68117, 0.65109
Dipole moment mu (Debye): 3.0511
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1665.1656
Zero-point vibrational energy (Hartree): 0.11296
Internal energy at 0 K (Hartree): -450.177654
Internal energy at 298.15 K (Hartree): -450.168281
Enthalpy at 298.15 K (Hartree): -450.167337
Free energy at 298.15 K (Hartree): -450.213408
Heat capacity at 298.15 K (cal/mol K): 31.928
Atomization energy at 0 K (kcal/mol): -1499.059387645
Atomization energy at 298.15 K (kcal/mol): -1506.508546984
Atomization enthalpy at 298.15 K (kcal/mol): -1514.805470982
Atomization free energy at 298.15 K (kcal/mol): -1397.749942122