Molecule SMILES: CNC1C(CO)C1C#N
Rotational constants A, B, C (GHz): 2.00574, 1.32766, 1.03434
Dipole moment mu (Debye): 3.5019
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1251.051
Zero-point vibrational energy (Hartree): 0.158789
Internal energy at 0 K (Hartree): -419.186329
Internal energy at 298.15 K (Hartree): -419.176481
Enthalpy at 298.15 K (Hartree): -419.175537
Free energy at 298.15 K (Hartree): -419.22146
Heat capacity at 298.15 K (cal/mol K): 35.262
Atomization energy at 0 K (kcal/mol): -1801.368750994
Atomization energy at 298.15 K (kcal/mol): -1812.0753095521
Atomization enthalpy at 298.15 K (kcal/mol): -1822.74421757
Atomization free energy at 298.15 K (kcal/mol): -1673.542657658