Molecule SMILES: c1(c(n[nH]n1)N(=O)=O)N
Rotational constants A, B, C (GHz): 2.92866, 1.6667, 1.06294
Dipole moment mu (Debye): 4.2392
Isotropic polarizability alpha (Bohr^3): 62.71
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0853
HOMO-LUMO gap (Hartree): 0.1607
Electronic spatial extent r2 (Bohr^2): 1001.7483
Zero-point vibrational energy (Hartree): 0.079455
Internal energy at 0 K (Hartree): -502.042129
Internal energy at 298.15 K (Hartree): -502.034969
Enthalpy at 298.15 K (Hartree): -502.034025
Free energy at 298.15 K (Hartree): -502.07399
Heat capacity at 298.15 K (cal/mol K): 26.363
Atomization energy at 0 K (kcal/mol): -1129.078826227
Atomization energy at 298.15 K (kcal/mol): -1135.249749733
Atomization enthalpy at 298.15 K (kcal/mol): -1141.767685716
Atomization free energy at 298.15 K (kcal/mol): -1044.818800234