Molecule SMILES: C(C#N)N(C=O)C(=N)N
Rotational constants A, B, C (GHz): 1.95123, 1.58182, 0.93991
Dipole moment mu (Debye): 3.8759
Isotropic polarizability alpha (Bohr^3): 68.94
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1186.5803
Zero-point vibrational energy (Hartree): 0.112857
Internal energy at 0 K (Hartree): -450.165084
Internal energy at 298.15 K (Hartree): -450.156131
Enthalpy at 298.15 K (Hartree): -450.155187
Free energy at 298.15 K (Hartree): -450.199432
Heat capacity at 298.15 K (cal/mol K): 31.904
Atomization energy at 0 K (kcal/mol): -1491.171599515
Atomization energy at 298.15 K (kcal/mol): -1498.884312634
Atomization enthalpy at 298.15 K (kcal/mol): -1507.181236632
Atomization free energy at 298.15 K (kcal/mol): -1388.979876338