Molecule SMILES: CN1CC2(CO2)C1(C)C
Rotational constants A, B, C (GHz): 2.43394, 1.44048, 1.23333
Dipole moment mu (Debye): 2.2452
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1161.8291
Zero-point vibrational energy (Hartree): 0.191344
Internal energy at 0 K (Hartree): -404.306956
Internal energy at 298.15 K (Hartree): -404.297128
Enthalpy at 298.15 K (Hartree): -404.296184
Free energy at 298.15 K (Hartree): -404.340878
Heat capacity at 298.15 K (cal/mol K): 37.332
Atomization energy at 0 K (kcal/mol): -2025.324830567
Atomization energy at 298.15 K (kcal/mol): -2038.710225046
Atomization enthalpy at 298.15 K (kcal/mol): -2051.158121079
Atomization free energy at 298.15 K (kcal/mol): -1876.991743111