Molecule SMILES: CN1CCC1C(=O)C#N
Rotational constants A, B, C (GHz): 2.32798, 1.23167, 1.1648
Dipole moment mu (Debye): 4.4513
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0865
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 1177.1109
Zero-point vibrational energy (Hartree): 0.134708
Internal energy at 0 K (Hartree): -417.998713
Internal energy at 298.15 K (Hartree): -417.989564
Enthalpy at 298.15 K (Hartree): -417.98862
Free energy at 298.15 K (Hartree): -418.033709
Heat capacity at 298.15 K (cal/mol K): 31.913
Atomization energy at 0 K (kcal/mol): -1683.9806423641
Atomization energy at 298.15 K (kcal/mol): -1693.348724225
Atomization enthalpy at 298.15 K (kcal/mol): -1702.831640233
Atomization free energy at 298.15 K (kcal/mol): -1569.440797085