Molecule SMILES: c1nn(c(=O)o1)C(=O)N
Rotational constants A, B, C (GHz): 3.00838, 1.64906, 1.06518
Dipole moment mu (Debye): 5.7454
Isotropic polarizability alpha (Bohr^3): 57.31
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1004.616
Zero-point vibrational energy (Hartree): 0.077944
Internal energy at 0 K (Hartree): -506.010745
Internal energy at 298.15 K (Hartree): -506.002991
Enthalpy at 298.15 K (Hartree): -506.002047
Free energy at 298.15 K (Hartree): -506.043901
Heat capacity at 298.15 K (cal/mol K): 27.137
Atomization energy at 0 K (kcal/mol): -1270.26019361
Atomization energy at 298.15 K (kcal/mol): -1276.059004279
Atomization enthalpy at 298.15 K (kcal/mol): -1282.576940262
Atomization free energy at 298.15 K (kcal/mol): -1187.172981938