Molecule SMILES: c1([nH]nc(n1)N(=O)=O)N
Rotational constants A, B, C (GHz): 4.64518, 1.15173, 0.92381
Dipole moment mu (Debye): 7.9128
Isotropic polarizability alpha (Bohr^3): 61.03
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0765
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1141.4183
Zero-point vibrational energy (Hartree): 0.079032
Internal energy at 0 K (Hartree): -502.057649
Internal energy at 298.15 K (Hartree): -502.050232
Enthalpy at 298.15 K (Hartree): -502.049288
Free energy at 298.15 K (Hartree): -502.090313
Heat capacity at 298.15 K (cal/mol K): 26.591
Atomization energy at 0 K (kcal/mol): -1138.817765907
Atomization energy at 298.15 K (kcal/mol): -1144.8274196
Atomization enthalpy at 298.15 K (kcal/mol): -1151.345355583
Atomization free energy at 298.15 K (kcal/mol): -1055.061629641