Molecule SMILES: C1C(CO1)NC(=O)CO
Rotational constants A, B, C (GHz): 5.47834, 0.68489, 0.67117
Dipole moment mu (Debye): 2.6273
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1666.4847
Zero-point vibrational energy (Hartree): 0.146917
Internal energy at 0 K (Hartree): -476.221484
Internal energy at 298.15 K (Hartree): -476.21213
Enthalpy at 298.15 K (Hartree): -476.211186
Free energy at 298.15 K (Hartree): -476.257413
Heat capacity at 298.15 K (cal/mol K): 32.536
Atomization energy at 0 K (kcal/mol): -1699.023915621
Atomization energy at 298.15 K (kcal/mol): -1709.151283372
Atomization enthalpy at 298.15 K (kcal/mol): -1719.227195385
Atomization free energy at 298.15 K (kcal/mol): -1578.180114928