Molecule SMILES: c1c(nc(n1C=O)N)O
Rotational constants A, B, C (GHz): 2.69656, 1.40871, 0.92723
Dipole moment mu (Debye): 3.9191
Isotropic polarizability alpha (Bohr^3): 68.54
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.1649
Electronic spatial extent r2 (Bohr^2): 1157.561
Zero-point vibrational energy (Hartree): 0.102098
Internal energy at 0 K (Hartree): -470.06149
Internal energy at 298.15 K (Hartree): -470.053499
Enthalpy at 298.15 K (Hartree): -470.052554
Free energy at 298.15 K (Hartree): -470.093943
Heat capacity at 298.15 K (cal/mol K): 29.791
Atomization energy at 0 K (kcal/mol): -1438.436370664
Atomization energy at 298.15 K (kcal/mol): -1445.864194697
Atomization enthalpy at 298.15 K (kcal/mol): -1453.567495181
Atomization free energy at 298.15 K (kcal/mol): -1341.793082065