Molecule SMILES: CNc1c(nno1)N
Rotational constants A, B, C (GHz): 3.45708, 1.86373, 1.23067
Dipole moment mu (Debye): 4.438
Isotropic polarizability alpha (Bohr^3): 63.62
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 934.1209
Zero-point vibrational energy (Hartree): 0.106302
Internal energy at 0 K (Hartree): -412.012624
Internal energy at 298.15 K (Hartree): -412.004108
Enthalpy at 298.15 K (Hartree): -412.003163
Free energy at 298.15 K (Hartree): -412.046665
Heat capacity at 298.15 K (cal/mol K): 28.892
Atomization energy at 0 K (kcal/mol): -1299.349628323
Atomization energy at 298.15 K (kcal/mol): -1306.447382622
Atomization enthalpy at 298.15 K (kcal/mol): -1314.151310615
Atomization free energy at 298.15 K (kcal/mol): -1206.092378288