Molecule SMILES: NC(=O)C(CC=O)C#N
Rotational constants A, B, C (GHz): 2.40862, 1.10399, 0.7869
Dipole moment mu (Debye): 3.4723
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1357.7993
Zero-point vibrational energy (Hartree): 0.110346
Internal energy at 0 K (Hartree): -453.998192
Internal energy at 298.15 K (Hartree): -453.98864
Enthalpy at 298.15 K (Hartree): -453.987696
Free energy at 298.15 K (Hartree): -454.034101
Heat capacity at 298.15 K (cal/mol K): 32.68
Atomization energy at 0 K (kcal/mol): -1547.3204773261
Atomization energy at 298.15 K (kcal/mol): -1554.657940063
Atomization enthalpy at 298.15 K (kcal/mol): -1562.954864061
Atomization free energy at 298.15 K (kcal/mol): -1446.4684858641