Molecule SMILES: N=C1NC2=C(NC=N2)O1
Rotational constants A, B, C (GHz): 5.30629, 1.37534, 1.09303
Dipole moment mu (Debye): 3.793
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.1862
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1003.1345
Zero-point vibrational energy (Hartree): 0.092161
Internal energy at 0 K (Hartree): -448.947587
Internal energy at 298.15 K (Hartree): -448.940706
Enthalpy at 298.15 K (Hartree): -448.939762
Free energy at 298.15 K (Hartree): -448.978925
Heat capacity at 298.15 K (cal/mol K): 26.271
Atomization energy at 0 K (kcal/mol): -1355.032894456
Atomization energy at 298.15 K (kcal/mol): -1362.268700735
Atomization enthalpy at 298.15 K (kcal/mol): -1369.379632723
Atomization free energy at 298.15 K (kcal/mol): -1264.323330961