Molecule SMILES: C(=N)Nc1c(nno1)N
Rotational constants A, B, C (GHz): 3.23722, 1.2901, 0.92705
Dipole moment mu (Debye): 5.7968
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1174.2602
Zero-point vibrational energy (Hartree): 0.10137
Internal energy at 0 K (Hartree): -466.155097
Internal energy at 298.15 K (Hartree): -466.146797
Enthalpy at 298.15 K (Hartree): -466.145853
Free energy at 298.15 K (Hartree): -466.18852
Heat capacity at 298.15 K (cal/mol K): 29.753
Atomization energy at 0 K (kcal/mol): -1336.300495788
Atomization energy at 298.15 K (kcal/mol): -1343.533792031
Atomization enthalpy at 298.15 K (kcal/mol): -1351.237720024
Atomization free energy at 298.15 K (kcal/mol): -1239.905700753