Molecule SMILES: c1nc(no1)NC(=O)N
Rotational constants A, B, C (GHz): 5.29815, 1.01229, 0.85244
Dipole moment mu (Debye): 4.6524
Isotropic polarizability alpha (Bohr^3): 61.68
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1241.2678
Zero-point vibrational energy (Hartree): 0.090749
Internal energy at 0 K (Hartree): -486.097803
Internal energy at 298.15 K (Hartree): -486.090094
Enthalpy at 298.15 K (Hartree): -486.089149
Free energy at 298.15 K (Hartree): -486.130993
Heat capacity at 298.15 K (cal/mol K): 27.635
Atomization energy at 0 K (kcal/mol): -1312.618933637
Atomization energy at 298.15 K (kcal/mol): -1319.334534955
Atomization enthalpy at 298.15 K (kcal/mol): -1326.444839434
Atomization free energy at 298.15 K (kcal/mol): -1222.815493138