Molecule SMILES: c1c(c(nc(=O)o1)O)N
Rotational constants A, B, C (GHz): 3.25661, 1.45725, 1.008
Dipole moment mu (Debye): 5.9028
Isotropic polarizability alpha (Bohr^3): 64.96
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1067.8912
Zero-point vibrational energy (Hartree): 0.090283
Internal energy at 0 K (Hartree): -489.945079
Internal energy at 298.15 K (Hartree): -489.937548
Enthalpy at 298.15 K (Hartree): -489.936604
Free energy at 298.15 K (Hartree): -489.977186
Heat capacity at 298.15 K (cal/mol K): 28.339
Atomization energy at 0 K (kcal/mol): -1377.6583589601
Atomization energy at 298.15 K (kcal/mol): -1384.486284389
Atomization enthalpy at 298.15 K (kcal/mol): -1391.597216377
Atomization free energy at 298.15 K (kcal/mol): -1287.5355163801