Molecule SMILES: NC1=NC(O)=NC(=N)O1
Rotational constants A, B, C (GHz): 2.12681, 1.99954, 1.03061
Dipole moment mu (Debye): 2.9572
Isotropic polarizability alpha (Bohr^3): 65.59
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1052.7456
Zero-point vibrational energy (Hartree): 0.091293
Internal energy at 0 K (Hartree): -486.13437
Internal energy at 298.15 K (Hartree): -486.12676
Enthalpy at 298.15 K (Hartree): -486.125816
Free energy at 298.15 K (Hartree): -486.166731
Heat capacity at 298.15 K (cal/mol K): 28.105
Atomization energy at 0 K (kcal/mol): -1335.56505524
Atomization energy at 298.15 K (kcal/mol): -1342.342779949
Atomization enthalpy at 298.15 K (kcal/mol): -1349.453711937
Atomization free energy at 298.15 K (kcal/mol): -1245.24140978