Molecule SMILES: NC1=NC(=N)OC(=O)N1
Rotational constants A, B, C (GHz): 2.11392, 1.9752, 1.02187
Dipole moment mu (Debye): 5.8973
Isotropic polarizability alpha (Bohr^3): 65.65
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1059.0982
Zero-point vibrational energy (Hartree): 0.091136
Internal energy at 0 K (Hartree): -486.144727
Internal energy at 298.15 K (Hartree): -486.137137
Enthalpy at 298.15 K (Hartree): -486.136193
Free energy at 298.15 K (Hartree): -486.17716
Heat capacity at 298.15 K (cal/mol K): 28.287
Atomization energy at 0 K (kcal/mol): -1342.064165953
Atomization energy at 298.15 K (kcal/mol): -1348.854440842
Atomization enthalpy at 298.15 K (kcal/mol): -1355.96537283
Atomization free energy at 298.15 K (kcal/mol): -1251.785701141