Molecule SMILES: c1(c(c([nH]c1O)N)O)N
Rotational constants A, B, C (GHz): 2.28016, 1.59474, 0.94796
Dipole moment mu (Debye): 2.4263
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.1629
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1170.7568
Zero-point vibrational energy (Hartree): 0.124647
Internal energy at 0 K (Hartree): -471.212353
Internal energy at 298.15 K (Hartree): -471.202808
Enthalpy at 298.15 K (Hartree): -471.201863
Free energy at 298.15 K (Hartree): -471.245893
Heat capacity at 298.15 K (cal/mol K): 35.456
Atomization energy at 0 K (kcal/mol): -1532.761641017
Atomization energy at 298.15 K (kcal/mol): -1540.991421552
Atomization enthalpy at 298.15 K (kcal/mol): -1549.880714046
Atomization free energy at 298.15 K (kcal/mol): -1423.429492929