Molecule SMILES: CN(C=N)C(=N)C(=O)N
Rotational constants A, B, C (GHz): 3.25812, 1.10238, 0.89932
Dipole moment mu (Debye): 3.707
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1282.3714
Zero-point vibrational energy (Hartree): 0.135922
Internal energy at 0 K (Hartree): -451.35887
Internal energy at 298.15 K (Hartree): -451.348978
Enthalpy at 298.15 K (Hartree): -451.348034
Free energy at 298.15 K (Hartree): -451.394431
Heat capacity at 298.15 K (cal/mol K): 34.636
Atomization energy at 0 K (kcal/mol): -1612.431438675
Atomization energy at 298.15 K (kcal/mol): -1621.332026331
Atomization enthalpy at 298.15 K (kcal/mol): -1630.814942339
Atomization free energy at 298.15 K (kcal/mol): -1497.629922143