Molecule SMILES: CC1NC2(C#N)C(O)C12
Rotational constants A, B, C (GHz): 3.04925, 1.28228, 1.07412
Dipole moment mu (Debye): 3.8329
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1142.7693
Zero-point vibrational energy (Hartree): 0.136283
Internal energy at 0 K (Hartree): -417.971684
Internal energy at 298.15 K (Hartree): -417.963391
Enthalpy at 298.15 K (Hartree): -417.962447
Free energy at 298.15 K (Hartree): -418.004348
Heat capacity at 298.15 K (cal/mol K): 31.751
Atomization energy at 0 K (kcal/mol): -1667.019701603
Atomization energy at 298.15 K (kcal/mol): -1676.924931168
Atomization enthalpy at 298.15 K (kcal/mol): -1686.407847176
Atomization free energy at 298.15 K (kcal/mol): -1551.016505336