Molecule SMILES: C1CC1N1CC2(CO2)C1
Rotational constants A, B, C (GHz): 5.58489, 0.85535, 0.81212
Dipole moment mu (Debye): 2.2395
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1456.1224
Zero-point vibrational energy (Hartree): 0.170264
Internal energy at 0 K (Hartree): -403.078458
Internal energy at 298.15 K (Hartree): -403.070024
Enthalpy at 298.15 K (Hartree): -403.06908
Free energy at 298.15 K (Hartree): -403.112026
Heat capacity at 298.15 K (cal/mol K): 32.182
Atomization energy at 0 K (kcal/mol): -1882.2828989991
Atomization energy at 298.15 K (kcal/mol): -1894.7659355361
Atomization enthalpy at 298.15 K (kcal/mol): -1906.027839559
Atomization free energy at 298.15 K (kcal/mol): -1747.0986351291