Molecule SMILES: OC1CN(C=O)C1C#N
Rotational constants A, B, C (GHz): 2.50635, 1.29738, 0.93028
Dipole moment mu (Debye): 5.2413
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1200.6437
Zero-point vibrational energy (Hartree): 0.111519
Internal energy at 0 K (Hartree): -453.949702
Internal energy at 298.15 K (Hartree): -453.940711
Enthalpy at 298.15 K (Hartree): -453.939766
Free energy at 298.15 K (Hartree): -453.985011
Heat capacity at 298.15 K (cal/mol K): 30.572
Atomization energy at 0 K (kcal/mol): -1516.892565916
Atomization energy at 298.15 K (kcal/mol): -1524.5820612021
Atomization enthalpy at 298.15 K (kcal/mol): -1532.8783576911
Atomization free energy at 298.15 K (kcal/mol): -1415.664069054