Molecule SMILES: NC(N)=NC(C=O)C#N
Rotational constants A, B, C (GHz): 2.46788, 1.09489, 0.83368
Dipole moment mu (Debye): 5.5476
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1336.0997
Zero-point vibrational energy (Hartree): 0.11063
Internal energy at 0 K (Hartree): -450.147558
Internal energy at 298.15 K (Hartree): -450.137515
Enthalpy at 298.15 K (Hartree): -450.136571
Free energy at 298.15 K (Hartree): -450.183935
Heat capacity at 298.15 K (cal/mol K): 34.378
Atomization energy at 0 K (kcal/mol): -1480.173876781
Atomization energy at 298.15 K (kcal/mol): -1487.20260509
Atomization enthalpy at 298.15 K (kcal/mol): -1495.499529088
Atomization free energy at 298.15 K (kcal/mol): -1379.255369365