Molecule SMILES: O=C1CNCC2(CO2)C1
Rotational constants A, B, C (GHz): 2.7929, 1.39317, 1.05265
Dipole moment mu (Debye): 2.6688
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1139.0627
Zero-point vibrational energy (Hartree): 0.148206
Internal energy at 0 K (Hartree): -439.077946
Internal energy at 298.15 K (Hartree): -439.070016
Enthalpy at 298.15 K (Hartree): -439.069072
Free energy at 298.15 K (Hartree): -439.110928
Heat capacity at 298.15 K (cal/mol K): 30.535
Atomization energy at 0 K (kcal/mol): -1745.628381542
Atomization energy at 298.15 K (kcal/mol): -1756.649949618
Atomization enthalpy at 298.15 K (kcal/mol): -1766.725861631
Atomization free energy at 298.15 K (kcal/mol): -1623.191335498