Molecule SMILES: NC1=C(O)N=NNC1=N
Rotational constants A, B, C (GHz): 2.43019, 1.92485, 1.0747
Dipole moment mu (Debye): 0.8137
Isotropic polarizability alpha (Bohr^3): 73.47
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1487
Electronic spatial extent r2 (Bohr^2): 1023.0386
Zero-point vibrational energy (Hartree): 0.102811
Internal energy at 0 K (Hartree): -466.178105
Internal energy at 298.15 K (Hartree): -466.170405
Enthalpy at 298.15 K (Hartree): -466.16946
Free energy at 298.15 K (Hartree): -466.209911
Heat capacity at 298.15 K (cal/mol K): 29.999
Atomization energy at 0 K (kcal/mol): -1350.73822286
Atomization energy at 298.15 K (kcal/mol): -1358.348024503
Atomization enthalpy at 298.15 K (kcal/mol): -1366.0513249871
Atomization free energy at 298.15 K (kcal/mol): -1253.328745772