Molecule SMILES: NC(=O)C1CC2CCN12
Rotational constants A, B, C (GHz): 3.22494, 1.32618, 1.09373
Dipole moment mu (Debye): 4.1434
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1140.2497
Zero-point vibrational energy (Hartree): 0.160203
Internal energy at 0 K (Hartree): -419.189297
Internal energy at 298.15 K (Hartree): -419.180746
Enthalpy at 298.15 K (Hartree): -419.179802
Free energy at 298.15 K (Hartree): -419.223253
Heat capacity at 298.15 K (cal/mol K): 32.139
Atomization energy at 0 K (kcal/mol): -1803.2311977061
Atomization energy at 298.15 K (kcal/mol): -1814.751635437
Atomization enthalpy at 298.15 K (kcal/mol): -1825.420543455
Atomization free energy at 298.15 K (kcal/mol): -1674.667781295