Molecule SMILES: NC1(COC(=O)C1)C#N
Rotational constants A, B, C (GHz): 2.69578, 1.3, 1.17775
Dipole moment mu (Debye): 4.7261
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.2849
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1081.259
Zero-point vibrational energy (Hartree): 0.113464
Internal energy at 0 K (Hartree): -453.990893
Internal energy at 298.15 K (Hartree): -453.982729
Enthalpy at 298.15 K (Hartree): -453.981785
Free energy at 298.15 K (Hartree): -454.023928
Heat capacity at 298.15 K (cal/mol K): 29.959
Atomization energy at 0 K (kcal/mol): -1542.7402891351
Atomization energy at 298.15 K (kcal/mol): -1550.948734364
Atomization enthalpy at 298.15 K (kcal/mol): -1559.245658362
Atomization free energy at 298.15 K (kcal/mol): -1440.084836807