Molecule SMILES: NC1=C(O)N=NOC1=N
Rotational constants A, B, C (GHz): 2.44571, 1.91679, 1.07483
Dipole moment mu (Debye): 3.1885
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0698
HOMO-LUMO gap (Hartree): 0.1431
Electronic spatial extent r2 (Bohr^2): 1009.5576
Zero-point vibrational energy (Hartree): 0.088306
Internal energy at 0 K (Hartree): -486.033182
Internal energy at 298.15 K (Hartree): -486.025119
Enthalpy at 298.15 K (Hartree): -486.024174
Free energy at 298.15 K (Hartree): -486.065515
Heat capacity at 298.15 K (cal/mol K): 30.226
Atomization energy at 0 K (kcal/mol): -1272.068674548
Atomization energy at 298.15 K (kcal/mol): -1278.56213768
Atomization enthalpy at 298.15 K (kcal/mol): -1285.672442159
Atomization free energy at 298.15 K (kcal/mol): -1181.727458836