Molecule SMILES: c1c(nc(o1)NC=O)O
Rotational constants A, B, C (GHz): 5.85219, 0.97884, 0.83858
Dipole moment mu (Debye): 3.24
Isotropic polarizability alpha (Bohr^3): 65.06
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1253.683
Zero-point vibrational energy (Hartree): 0.089909
Internal energy at 0 K (Hartree): -489.932981
Internal energy at 298.15 K (Hartree): -489.92524
Enthalpy at 298.15 K (Hartree): -489.924296
Free energy at 298.15 K (Hartree): -489.966006
Heat capacity at 298.15 K (cal/mol K): 27.82
Atomization energy at 0 K (kcal/mol): -1370.0667550781
Atomization energy at 298.15 K (kcal/mol): -1376.762903617
Atomization enthalpy at 298.15 K (kcal/mol): -1383.873835605
Atomization free energy at 298.15 K (kcal/mol): -1280.5199657601