Molecule SMILES: CCN1CC2(CO2)C1=N
Rotational constants A, B, C (GHz): 3.37745, 1.07329, 0.90075
Dipole moment mu (Debye): 4.0151
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1341.9466
Zero-point vibrational energy (Hartree): 0.158269
Internal energy at 0 K (Hartree): -419.173392
Internal energy at 298.15 K (Hartree): -419.164187
Enthalpy at 298.15 K (Hartree): -419.163243
Free energy at 298.15 K (Hartree): -419.208549
Heat capacity at 298.15 K (cal/mol K): 33.169
Atomization energy at 0 K (kcal/mol): -1793.250667061
Atomization energy at 298.15 K (kcal/mol): -1804.3607139061
Atomization enthalpy at 298.15 K (kcal/mol): -1815.029621924
Atomization free energy at 298.15 K (kcal/mol): -1665.440888959