Molecule SMILES: c1[nH]c(=O)c(c(n1)O)N
Rotational constants A, B, C (GHz): 2.43782, 1.89985, 1.069
Dipole moment mu (Debye): 2.8113
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.1907
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.168
Electronic spatial extent r2 (Bohr^2): 1024.9366
Zero-point vibrational energy (Hartree): 0.103817
Internal energy at 0 K (Hartree): -470.08581
Internal energy at 298.15 K (Hartree): -470.078339
Enthalpy at 298.15 K (Hartree): -470.077395
Free energy at 298.15 K (Hartree): -470.117447
Heat capacity at 298.15 K (cal/mol K): 29.08
Atomization energy at 0 K (kcal/mol): -1453.697389544
Atomization energy at 298.15 K (kcal/mol): -1461.451518257
Atomization enthalpy at 298.15 K (kcal/mol): -1469.15544625
Atomization free energy at 298.15 K (kcal/mol): -1356.542053601