Molecule SMILES: c1c(nc(o1)N(=O)=O)O
Rotational constants A, B, C (GHz): 4.57544, 1.16097, 0.92601
Dipole moment mu (Debye): 3.9319
Isotropic polarizability alpha (Bohr^3): 60.67
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.105
HOMO-LUMO gap (Hartree): 0.155
Electronic spatial extent r2 (Bohr^2): 1118.6306
Zero-point vibrational energy (Hartree): 0.065458
Internal energy at 0 K (Hartree): -525.751205
Internal energy at 298.15 K (Hartree): -525.744183
Enthalpy at 298.15 K (Hartree): -525.743238
Free energy at 298.15 K (Hartree): -525.783377
Heat capacity at 298.15 K (cal/mol K): 25.158
Atomization energy at 0 K (kcal/mol): -1119.6674462451
Atomization energy at 298.15 K (kcal/mol): -1125.037040758
Atomization enthalpy at 298.15 K (kcal/mol): -1130.961353227
Atomization free energy at 298.15 K (kcal/mol): -1042.7003298501