Molecule SMILES: NC(CO)C(CO)C#N
Rotational constants A, B, C (GHz): 2.39988, 1.01969, 0.75047
Dipole moment mu (Debye): 3.8054
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1474.5407
Zero-point vibrational energy (Hartree): 0.158057
Internal energy at 0 K (Hartree): -456.334942
Internal energy at 298.15 K (Hartree): -456.324257
Enthalpy at 298.15 K (Hartree): -456.323313
Free energy at 298.15 K (Hartree): -456.371136
Heat capacity at 298.15 K (cal/mol K): 37.564
Atomization energy at 0 K (kcal/mol): -1757.9488932481
Atomization energy at 298.15 K (kcal/mol): -1768.129599264
Atomization enthalpy at 298.15 K (kcal/mol): -1778.798507282
Atomization free energy at 298.15 K (kcal/mol): -1630.533818307