Molecule SMILES: NC1CN(C=O)C1C#N
Rotational constants A, B, C (GHz): 2.48213, 1.30066, 0.943
Dipole moment mu (Debye): 4.3767
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1211.8911
Zero-point vibrational energy (Hartree): 0.124533
Internal energy at 0 K (Hartree): -434.073221
Internal energy at 298.15 K (Hartree): -434.064236
Enthalpy at 298.15 K (Hartree): -434.063292
Free energy at 298.15 K (Hartree): -434.108347
Heat capacity at 298.15 K (cal/mol K): 31.324
Atomization energy at 0 K (kcal/mol): -1582.130911592
Atomization energy at 298.15 K (kcal/mol): -1590.712724676
Atomization enthalpy at 298.15 K (kcal/mol): -1599.602644679
Atomization free energy at 298.15 K (kcal/mol): -1474.05001645