Molecule SMILES: c1nc(nn1C=O)CO
Rotational constants A, B, C (GHz): 5.08508, 0.94376, 0.81648
Dipole moment mu (Debye): 3.677
Isotropic polarizability alpha (Bohr^3): 67.12
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): -0.0693
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1314.6991
Zero-point vibrational energy (Hartree): 0.101711
Internal energy at 0 K (Hartree): -470.032376
Internal energy at 298.15 K (Hartree): -470.024432
Enthalpy at 298.15 K (Hartree): -470.023488
Free energy at 298.15 K (Hartree): -470.065806
Heat capacity at 298.15 K (cal/mol K): 27.738
Atomization energy at 0 K (kcal/mol): -1420.167073638
Atomization energy at 298.15 K (kcal/mol): -1427.624390594
Atomization enthalpy at 298.15 K (kcal/mol): -1435.328318587
Atomization free energy at 298.15 K (kcal/mol): -1324.136861332