Molecule SMILES: NC(C#N)C(CO)C#N
Rotational constants A, B, C (GHz): 2.29939, 1.2116, 0.8362
Dipole moment mu (Debye): 4.5137
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.291
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1310.5886
Zero-point vibrational energy (Hartree): 0.12374
Internal energy at 0 K (Hartree): -434.07331
Internal energy at 298.15 K (Hartree): -434.063478
Enthalpy at 298.15 K (Hartree): -434.062534
Free energy at 298.15 K (Hartree): -434.108659
Heat capacity at 298.15 K (cal/mol K): 34.151
Atomization energy at 0 K (kcal/mol): -1582.186759893
Atomization energy at 298.15 K (kcal/mol): -1590.237072854
Atomization enthalpy at 298.15 K (kcal/mol): -1599.126992857
Atomization free energy at 298.15 K (kcal/mol): -1474.245799258