Molecule SMILES: CN1CCC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.07763, 1.71722, 1.14715
Dipole moment mu (Debye): 4.4094
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1095.958
Zero-point vibrational energy (Hartree): 0.13586
Internal energy at 0 K (Hartree): -418.033724
Internal energy at 298.15 K (Hartree): -418.025093
Enthalpy at 298.15 K (Hartree): -418.024149
Free energy at 298.15 K (Hartree): -418.067334
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -1705.950359963
Atomization energy at 298.15 K (kcal/mol): -1715.6434914861
Atomization enthalpy at 298.15 K (kcal/mol): -1725.126407494
Atomization free energy at 298.15 K (kcal/mol): -1590.54078721