Molecule SMILES: c1c([nH]c(nc1=O)N)O
Rotational constants A, B, C (GHz): 2.0153, 1.87826, 0.97339
Dipole moment mu (Debye): 7.1395
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1112.084
Zero-point vibrational energy (Hartree): 0.102825
Internal energy at 0 K (Hartree): -470.075554
Internal energy at 298.15 K (Hartree): -470.067765
Enthalpy at 298.15 K (Hartree): -470.066821
Free energy at 298.15 K (Hartree): -470.107671
Heat capacity at 298.15 K (cal/mol K): 29.926
Atomization energy at 0 K (kcal/mol): -1447.26165724
Atomization energy at 298.15 K (kcal/mol): -1454.816238091
Atomization enthalpy at 298.15 K (kcal/mol): -1462.520166084
Atomization free energy at 298.15 K (kcal/mol): -1350.407525617