Molecule SMILES: O=C1NCC2(CO2)CO1
Rotational constants A, B, C (GHz): 3.82354, 1.26508, 1.09851
Dipole moment mu (Debye): 5.8609
Isotropic polarizability alpha (Bohr^3): 65.36
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1088.0578
Zero-point vibrational energy (Hartree): 0.125619
Internal energy at 0 K (Hartree): -475.041932
Internal energy at 298.15 K (Hartree): -475.034223
Enthalpy at 298.15 K (Hartree): -475.033279
Free energy at 298.15 K (Hartree): -475.074737
Heat capacity at 298.15 K (cal/mol K): 28.616
Atomization energy at 0 K (kcal/mol): -1586.696039567
Atomization energy at 298.15 K (kcal/mol): -1596.078554135
Atomization enthalpy at 298.15 K (kcal/mol): -1604.968474138
Atomization free energy at 298.15 K (kcal/mol): -1477.2628625301