Molecule SMILES: CN1CC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.45951, 2.13741, 1.22507
Dipole moment mu (Debye): 5.2092
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 946.0635
Zero-point vibrational energy (Hartree): 0.105753
Internal energy at 0 K (Hartree): -378.715561
Internal energy at 298.15 K (Hartree): -378.707826
Enthalpy at 298.15 K (Hartree): -378.706882
Free energy at 298.15 K (Hartree): -378.747942
Heat capacity at 298.15 K (cal/mol K): 27.289
Atomization energy at 0 K (kcal/mol): -1410.490884858
Atomization energy at 298.15 K (kcal/mol): -1418.079978704
Atomization enthalpy at 298.15 K (kcal/mol): -1425.784534206
Atomization free energy at 298.15 K (kcal/mol): -1316.808183721