Molecule SMILES: CC1NCC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.07711, 1.70157, 1.11519
Dipole moment mu (Debye): 5.4725
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1109.8278
Zero-point vibrational energy (Hartree): 0.136189
Internal energy at 0 K (Hartree): -418.039543
Internal energy at 298.15 K (Hartree): -418.030998
Enthalpy at 298.15 K (Hartree): -418.030054
Free energy at 298.15 K (Hartree): -418.073019
Heat capacity at 298.15 K (cal/mol K): 31.421
Atomization energy at 0 K (kcal/mol): -1709.601834834
Atomization energy at 298.15 K (kcal/mol): -1719.3489321311
Atomization enthalpy at 298.15 K (kcal/mol): -1728.831848139
Atomization free energy at 298.15 K (kcal/mol): -1594.108175875