Molecule SMILES: c1nc(=O)nc(o1)CO
Rotational constants A, B, C (GHz): 3.05928, 1.37731, 0.95536
Dipole moment mu (Debye): 4.9192
Isotropic polarizability alpha (Bohr^3): 61.85
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1121.7258
Zero-point vibrational energy (Hartree): 0.089241
Internal energy at 0 K (Hartree): -489.922768
Internal energy at 298.15 K (Hartree): -489.915072
Enthalpy at 298.15 K (Hartree): -489.914128
Free energy at 298.15 K (Hartree): -489.956061
Heat capacity at 298.15 K (cal/mol K): 26.982
Atomization energy at 0 K (kcal/mol): -1363.6580056611
Atomization energy at 298.15 K (kcal/mol): -1370.382392105
Atomization enthalpy at 298.15 K (kcal/mol): -1377.493324093
Atomization free energy at 298.15 K (kcal/mol): -1274.279388755