Molecule SMILES: C(C#N)N=C(C(=O)N)N
Rotational constants A, B, C (GHz): 3.64564, 0.96622, 0.82646
Dipole moment mu (Debye): 3.135
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1330.9903
Zero-point vibrational energy (Hartree): 0.112713
Internal energy at 0 K (Hartree): -450.182336
Internal energy at 298.15 K (Hartree): -450.17307
Enthalpy at 298.15 K (Hartree): -450.172126
Free energy at 298.15 K (Hartree): -450.216971
Heat capacity at 298.15 K (cal/mol K): 33.088
Atomization energy at 0 K (kcal/mol): -1501.997384783
Atomization energy at 298.15 K (kcal/mol): -1509.513687585
Atomization enthalpy at 298.15 K (kcal/mol): -1517.810611583
Atomization free energy at 298.15 K (kcal/mol): -1399.985756689