Molecule SMILES: c1c(cn(c1N)C=O)O
Rotational constants A, B, C (GHz): 2.55212, 1.39876, 0.9064
Dipole moment mu (Debye): 5.3257
Isotropic polarizability alpha (Bohr^3): 72.92
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.1693
Electronic spatial extent r2 (Bohr^2): 1195.6746
Zero-point vibrational energy (Hartree): 0.113015
Internal energy at 0 K (Hartree): -453.987939
Internal energy at 298.15 K (Hartree): -453.979493
Enthalpy at 298.15 K (Hartree): -453.978548
Free energy at 298.15 K (Hartree): -454.020813
Heat capacity at 298.15 K (cal/mol K): 31.358
Atomization energy at 0 K (kcal/mol): -1540.886627549
Atomization energy at 298.15 K (kcal/mol): -1548.91811524
Atomization enthalpy at 298.15 K (kcal/mol): -1557.214411729
Atomization free energy at 298.15 K (kcal/mol): -1438.130146272