Molecule SMILES: CN1CC(=O)CC1C#N
Rotational constants A, B, C (GHz): 2.13876, 1.51277, 1.09659
Dipole moment mu (Debye): 4.2908
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1135.6452
Zero-point vibrational energy (Hartree): 0.135671
Internal energy at 0 K (Hartree): -418.028342
Internal energy at 298.15 K (Hartree): -418.019762
Enthalpy at 298.15 K (Hartree): -418.018818
Free energy at 298.15 K (Hartree): -418.062183
Heat capacity at 298.15 K (cal/mol K): 31.311
Atomization energy at 0 K (kcal/mol): -1702.5731065251
Atomization energy at 298.15 K (kcal/mol): -1712.298241007
Atomization enthalpy at 298.15 K (kcal/mol): -1721.781157015
Atomization free energy at 298.15 K (kcal/mol): -1587.308488351