Molecule SMILES: c1(nnc2n1nno2)N
Rotational constants A, B, C (GHz): 3.64673, 1.78806, 1.20205
Dipole moment mu (Debye): 4.0888
Isotropic polarizability alpha (Bohr^3): 58.62
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0834
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 898.2361
Zero-point vibrational energy (Hartree): 0.067279
Internal energy at 0 K (Hartree): -480.963539
Internal energy at 298.15 K (Hartree): -480.957105
Enthalpy at 298.15 K (Hartree): -480.956161
Free energy at 298.15 K (Hartree): -480.994355
Heat capacity at 298.15 K (cal/mol K): 24.087
Atomization energy at 0 K (kcal/mol): -1067.834575336
Atomization energy at 298.15 K (kcal/mol): -1073.572517632
Atomization enthalpy at 298.15 K (kcal/mol): -1079.49745761
Atomization free energy at 298.15 K (kcal/mol): -989.552200077