Molecule SMILES: C(c1c([nH]c(n1)O)N)O
Rotational constants A, B, C (GHz): 3.29092, 1.17673, 0.88936
Dipole moment mu (Debye): 2.6007
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.1779
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1239.2503
Zero-point vibrational energy (Hartree): 0.125849
Internal energy at 0 K (Hartree): -471.235051
Internal energy at 298.15 K (Hartree): -471.226312
Enthalpy at 298.15 K (Hartree): -471.225368
Free energy at 298.15 K (Hartree): -471.268264
Heat capacity at 298.15 K (cal/mol K): 32.754
Atomization energy at 0 K (kcal/mol): -1547.004840299
Atomization energy at 298.15 K (kcal/mol): -1555.740393088
Atomization enthalpy at 298.15 K (kcal/mol): -1564.630313091
Atomization free energy at 298.15 K (kcal/mol): -1437.467496768