Molecule SMILES: NC(=O)OC(CO)C#N
Rotational constants A, B, C (GHz): 2.38559, 1.08693, 0.92749
Dipole moment mu (Debye): 4.5955
Isotropic polarizability alpha (Bohr^3): 62.95
HOMO energy (Hartree): -0.2881
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1284.7623
Zero-point vibrational energy (Hartree): 0.111206
Internal energy at 0 K (Hartree): -491.125822
Internal energy at 298.15 K (Hartree): -491.116232
Enthalpy at 298.15 K (Hartree): -491.115288
Free energy at 298.15 K (Hartree): -491.161879
Heat capacity at 298.15 K (cal/mol K): 33.1
Atomization energy at 0 K (kcal/mol): -1490.7335982331
Atomization energy at 298.15 K (kcal/mol): -1498.046588119
Atomization enthalpy at 298.15 K (kcal/mol): -1506.343512117
Atomization free energy at 298.15 K (kcal/mol): -1389.718454431