Molecule SMILES: c1(c(nno1)N)C(=O)N
Rotational constants A, B, C (GHz): 2.84406, 1.58671, 1.01944
Dipole moment mu (Debye): 2.164
Isotropic polarizability alpha (Bohr^3): 64.87
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.1679
Electronic spatial extent r2 (Bohr^2): 1056.2609
Zero-point vibrational energy (Hartree): 0.089388
Internal energy at 0 K (Hartree): -486.078801
Internal energy at 298.15 K (Hartree): -486.070655
Enthalpy at 298.15 K (Hartree): -486.06971
Free energy at 298.15 K (Hartree): -486.111615
Heat capacity at 298.15 K (cal/mol K): 29.636
Atomization energy at 0 K (kcal/mol): -1300.695007619
Atomization energy at 298.15 K (kcal/mol): -1307.136387504
Atomization enthalpy at 298.15 K (kcal/mol): -1314.246691983
Atomization free energy at 298.15 K (kcal/mol): -1210.655623736