Molecule SMILES: CCN1CC2(CO2)C1C
Rotational constants A, B, C (GHz): 3.06259, 1.07914, 0.89165
Dipole moment mu (Debye): 2.1578
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1397.7036
Zero-point vibrational energy (Hartree): 0.192127
Internal energy at 0 K (Hartree): -404.307777
Internal energy at 298.15 K (Hartree): -404.298025
Enthalpy at 298.15 K (Hartree): -404.297081
Free energy at 298.15 K (Hartree): -404.34248
Heat capacity at 298.15 K (cal/mol K): 36.13
Atomization energy at 0 K (kcal/mol): -2025.840015456
Atomization energy at 298.15 K (kcal/mol): -2039.2731006191
Atomization enthalpy at 298.15 K (kcal/mol): -2051.720996652
Atomization free energy at 298.15 K (kcal/mol): -1877.9970125291