Molecule SMILES: C1CN1C(=O)OCC#N
Rotational constants A, B, C (GHz): 3.49711, 0.95873, 0.91594
Dipole moment mu (Debye): 3.4566
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1302.3838
Zero-point vibrational energy (Hartree): 0.11198
Internal energy at 0 K (Hartree): -453.954603
Internal energy at 298.15 K (Hartree): -453.945886
Enthalpy at 298.15 K (Hartree): -453.944942
Free energy at 298.15 K (Hartree): -453.989874
Heat capacity at 298.15 K (cal/mol K): 29.74
Atomization energy at 0 K (kcal/mol): -1519.9679875251
Atomization energy at 298.15 K (kcal/mol): -1527.829420277
Atomization enthalpy at 298.15 K (kcal/mol): -1536.1263442751
Atomization free energy at 298.15 K (kcal/mol): -1418.7156453211