Molecule SMILES: c1c(nno1)NC(=O)N
Rotational constants A, B, C (GHz): 5.29047, 1.0041, 0.84455
Dipole moment mu (Debye): 4.6936
Isotropic polarizability alpha (Bohr^3): 61.93
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1241.8953
Zero-point vibrational energy (Hartree): 0.089873
Internal energy at 0 K (Hartree): -486.07782
Internal energy at 298.15 K (Hartree): -486.070049
Enthalpy at 298.15 K (Hartree): -486.069105
Free energy at 298.15 K (Hartree): -486.110716
Heat capacity at 298.15 K (cal/mol K): 28.24
Atomization energy at 0 K (kcal/mol): -1300.07942129
Atomization energy at 298.15 K (kcal/mol): -1306.75611705
Atomization enthalpy at 298.15 K (kcal/mol): -1313.867049038
Atomization free energy at 298.15 K (kcal/mol): -1210.091493145