Molecule SMILES: CC1=NCC2(CO2)CO1
Rotational constants A, B, C (GHz): 3.81896, 1.22644, 1.07177
Dipole moment mu (Debye): 2.5058
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1163.2553
Zero-point vibrational energy (Hartree): 0.147704
Internal energy at 0 K (Hartree): -439.083605
Internal energy at 298.15 K (Hartree): -439.075357
Enthalpy at 298.15 K (Hartree): -439.074413
Free energy at 298.15 K (Hartree): -439.116548
Heat capacity at 298.15 K (cal/mol K): 30.927
Atomization energy at 0 K (kcal/mol): -1749.179454973
Atomization energy at 298.15 K (kcal/mol): -1760.0014751871
Atomization enthalpy at 298.15 K (kcal/mol): -1770.0773872
Atomization free energy at 298.15 K (kcal/mol): -1626.7179360781