Molecule SMILES: c1c(nc(o1)C(=O)N)O
Rotational constants A, B, C (GHz): 4.37604, 1.10829, 0.88433
Dipole moment mu (Debye): 3.5596
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1198.2536
Zero-point vibrational energy (Hartree): 0.089447
Internal energy at 0 K (Hartree): -489.942953
Internal energy at 298.15 K (Hartree): -489.93486
Enthalpy at 298.15 K (Hartree): -489.933916
Free energy at 298.15 K (Hartree): -489.976134
Heat capacity at 298.15 K (cal/mol K): 29.119
Atomization energy at 0 K (kcal/mol): -1376.324274826
Atomization energy at 298.15 K (kcal/mol): -1382.799540197
Atomization enthalpy at 298.15 K (kcal/mol): -1389.910472185
Atomization free energy at 298.15 K (kcal/mol): -1286.875376912