Molecule SMILES: OC1CN(C=O)C1=N
Rotational constants A, B, C (GHz): 4.15982, 1.56066, 1.21168
Dipole moment mu (Debye): 3.0741
Isotropic polarizability alpha (Bohr^3): 61.42
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 943.0511
Zero-point vibrational energy (Hartree): 0.106874
Internal energy at 0 K (Hartree): -415.867974
Internal energy at 298.15 K (Hartree): -415.860142
Enthalpy at 298.15 K (Hartree): -415.859197
Free energy at 298.15 K (Hartree): -415.900634
Heat capacity at 298.15 K (cal/mol K): 27.158
Atomization energy at 0 K (kcal/mol): -1369.455561312
Atomization energy at 298.15 K (kcal/mol): -1376.983159276
Atomization enthalpy at 298.15 K (kcal/mol): -1384.687087269
Atomization free energy at 298.15 K (kcal/mol): -1275.691911514