Molecule SMILES: CN(C=N)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.33739, 1.12141, 0.86376
Dipole moment mu (Debye): 2.4775
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1299.8677
Zero-point vibrational energy (Hartree): 0.136496
Internal energy at 0 K (Hartree): -451.360647
Internal energy at 298.15 K (Hartree): -451.351208
Enthalpy at 298.15 K (Hartree): -451.350264
Free energy at 298.15 K (Hartree): -451.395481
Heat capacity at 298.15 K (cal/mol K): 33.996
Atomization energy at 0 K (kcal/mol): -1613.546522168
Atomization energy at 298.15 K (kcal/mol): -1622.731371401
Atomization enthalpy at 298.15 K (kcal/mol): -1632.214287409
Atomization free energy at 298.15 K (kcal/mol): -1498.288806593