Molecule SMILES: OC(C#N)C(=O)C1CN1
Rotational constants A, B, C (GHz): 2.63195, 1.23889, 0.92745
Dipole moment mu (Debye): 2.5667
Isotropic polarizability alpha (Bohr^3): 67.29
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1215.7398
Zero-point vibrational energy (Hartree): 0.111721
Internal energy at 0 K (Hartree): -453.934155
Internal energy at 298.15 K (Hartree): -453.925413
Enthalpy at 298.15 K (Hartree): -453.924469
Free energy at 298.15 K (Hartree): -453.968526
Heat capacity at 298.15 K (cal/mol K): 30.787
Atomization energy at 0 K (kcal/mol): -1507.136683493
Atomization energy at 298.15 K (kcal/mol): -1514.98242852
Atomization enthalpy at 298.15 K (kcal/mol): -1523.279352518
Atomization free energy at 298.15 K (kcal/mol): -1405.319583189