Molecule SMILES: CC1(CN1C(=O)C#N)C
Rotational constants A, B, C (GHz): 3.19766, 1.10397, 0.97903
Dipole moment mu (Debye): 5.1809
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1249.1893
Zero-point vibrational energy (Hartree): 0.133664
Internal energy at 0 K (Hartree): -418.02143
Internal energy at 298.15 K (Hartree): -418.011957
Enthalpy at 298.15 K (Hartree): -418.011013
Free energy at 298.15 K (Hartree): -418.055882
Heat capacity at 298.15 K (cal/mol K): 33.748
Atomization energy at 0 K (kcal/mol): -1698.2357643171
Atomization energy at 298.15 K (kcal/mol): -1707.4005332621
Atomization enthalpy at 298.15 K (kcal/mol): -1716.88344927
Atomization free energy at 298.15 K (kcal/mol): -1583.354554142