Molecule SMILES: C1CN1c2nc(no2)N
Rotational constants A, B, C (GHz): 4.96901, 1.1004, 0.93928
Dipole moment mu (Debye): 2.2258
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1205.1134
Zero-point vibrational energy (Hartree): 0.114422
Internal energy at 0 K (Hartree): -450.10257
Internal energy at 298.15 K (Hartree): -450.094914
Enthalpy at 298.15 K (Hartree): -450.09397
Free energy at 298.15 K (Hartree): -450.135262
Heat capacity at 298.15 K (cal/mol K): 28.364
Atomization energy at 0 K (kcal/mol): -1451.943501889
Atomization energy at 298.15 K (kcal/mol): -1460.470094181
Atomization enthalpy at 298.15 K (kcal/mol): -1468.767018179
Atomization free energy at 298.15 K (kcal/mol): -1348.712623808