Molecule SMILES: CNC(=O)C(CO)C#N
Rotational constants A, B, C (GHz): 2.49701, 1.11247, 0.81028
Dipole moment mu (Debye): 2.1121
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1385.6858
Zero-point vibrational energy (Hartree): 0.134622
Internal energy at 0 K (Hartree): -455.184646
Internal energy at 298.15 K (Hartree): -455.174367
Enthalpy at 298.15 K (Hartree): -455.173423
Free energy at 298.15 K (Hartree): -455.22132
Heat capacity at 298.15 K (cal/mol K): 34.807
Atomization energy at 0 K (kcal/mol): -1663.979420498
Atomization energy at 298.15 K (kcal/mol): -1672.63778968
Atomization enthalpy at 298.15 K (kcal/mol): -1682.120705688
Atomization free energy at 298.15 K (kcal/mol): -1550.236511649