Molecule SMILES: CC1CNC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.23323, 1.8135, 1.12476
Dipole moment mu (Debye): 3.7135
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1117.889
Zero-point vibrational energy (Hartree): 0.172684
Internal energy at 0 K (Hartree): -403.193292
Internal energy at 298.15 K (Hartree): -403.184827
Enthalpy at 298.15 K (Hartree): -403.183883
Free energy at 298.15 K (Hartree): -403.226173
Heat capacity at 298.15 K (cal/mol K): 32.904
Atomization energy at 0 K (kcal/mol): -1954.342267505
Atomization energy at 298.15 K (kcal/mol): -1966.805851263
Atomization enthalpy at 298.15 K (kcal/mol): -1978.067755286
Atomization free energy at 298.15 K (kcal/mol): -1818.726904952