Molecule SMILES: c1[nH]c(c(n1)N)N(=O)=O
Rotational constants A, B, C (GHz): 2.88581, 1.66916, 1.05788
Dipole moment mu (Debye): 3.4137
Isotropic polarizability alpha (Bohr^3): 69
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0694
HOMO-LUMO gap (Hartree): 0.1549
Electronic spatial extent r2 (Bohr^2): 1019.4558
Zero-point vibrational energy (Hartree): 0.090978
Internal energy at 0 K (Hartree): -486.03137
Internal energy at 298.15 K (Hartree): -486.023939
Enthalpy at 298.15 K (Hartree): -486.022995
Free energy at 298.15 K (Hartree): -486.063305
Heat capacity at 298.15 K (cal/mol K): 27.664
Atomization energy at 0 K (kcal/mol): -1270.93162824
Atomization energy at 298.15 K (kcal/mol): -1277.82167706
Atomization enthalpy at 298.15 K (kcal/mol): -1284.932609048
Atomization free energy at 298.15 K (kcal/mol): -1180.340663946