Molecule SMILES: CC1CNCC(=O)C1C
Rotational constants A, B, C (GHz): 2.14874, 1.51163, 1.09728
Dipole moment mu (Debye): 2.5422
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1208.5909
Zero-point vibrational energy (Hartree): 0.195329
Internal energy at 0 K (Hartree): -404.374817
Internal energy at 298.15 K (Hartree): -404.365497
Enthalpy at 298.15 K (Hartree): -404.364553
Free energy at 298.15 K (Hartree): -404.408639
Heat capacity at 298.15 K (cal/mol K): 35.594
Atomization energy at 0 K (kcal/mol): -2067.908218816
Atomization energy at 298.15 K (kcal/mol): -2081.6123878671
Atomization enthalpy at 298.15 K (kcal/mol): -2094.0602839
Atomization free energy at 298.15 K (kcal/mol): -1919.51238046