Molecule SMILES: NC(CC(O)C#N)C#N
Rotational constants A, B, C (GHz): 3.31822, 0.85578, 0.70543
Dipole moment mu (Debye): 4.6847
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2914
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1492.2298
Zero-point vibrational energy (Hartree): 0.12432
Internal energy at 0 K (Hartree): -434.077656
Internal energy at 298.15 K (Hartree): -434.068327
Enthalpy at 298.15 K (Hartree): -434.067383
Free energy at 298.15 K (Hartree): -434.112414
Heat capacity at 298.15 K (cal/mol K): 33.152
Atomization energy at 0 K (kcal/mol): -1584.913914007
Atomization energy at 298.15 K (kcal/mol): -1593.279863995
Atomization enthalpy at 298.15 K (kcal/mol): -1602.169783998
Atomization free energy at 298.15 K (kcal/mol): -1476.602095553