Molecule SMILES: c1nc(c(o1)N)N(=O)=O
Rotational constants A, B, C (GHz): 2.95763, 1.66375, 1.06515
Dipole moment mu (Debye): 6.0122
Isotropic polarizability alpha (Bohr^3): 63.55
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.1711
Electronic spatial extent r2 (Bohr^2): 1000.8239
Zero-point vibrational energy (Hartree): 0.077975
Internal energy at 0 K (Hartree): -505.893351
Internal energy at 298.15 K (Hartree): -505.886116
Enthalpy at 298.15 K (Hartree): -505.885172
Free energy at 298.15 K (Hartree): -505.925227
Heat capacity at 298.15 K (cal/mol K): 26.538
Atomization energy at 0 K (kcal/mol): -1196.594402064
Atomization energy at 298.15 K (kcal/mol): -1202.718889904
Atomization enthalpy at 298.15 K (kcal/mol): -1209.2368258871
Atomization free energy at 298.15 K (kcal/mol): -1112.703978872