Molecule SMILES: C(=O)c1c(nc(o1)N)O
Rotational constants A, B, C (GHz): 2.45945, 1.49115, 0.92869
Dipole moment mu (Debye): 5.5883
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1149.1448
Zero-point vibrational energy (Hartree): 0.089731
Internal energy at 0 K (Hartree): -489.937906
Internal energy at 298.15 K (Hartree): -489.930045
Enthalpy at 298.15 K (Hartree): -489.929101
Free energy at 298.15 K (Hartree): -489.970324
Heat capacity at 298.15 K (cal/mol K): 28.959
Atomization energy at 0 K (kcal/mol): -1373.157236903
Atomization energy at 298.15 K (kcal/mol): -1379.778084362
Atomization enthalpy at 298.15 K (kcal/mol): -1386.88901635
Atomization free energy at 298.15 K (kcal/mol): -1283.229549622