Molecule SMILES: CC1(O)C(O)CNC1=O
Rotational constants A, B, C (GHz): 2.29907, 1.66333, 1.22278
Dipole moment mu (Debye): 2.4463
Isotropic polarizability alpha (Bohr^3): 67.6
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1053.783
Zero-point vibrational energy (Hartree): 0.147317
Internal energy at 0 K (Hartree): -476.267299
Internal energy at 298.15 K (Hartree): -476.258264
Enthalpy at 298.15 K (Hartree): -476.25732
Free energy at 298.15 K (Hartree): -476.300505
Heat capacity at 298.15 K (cal/mol K): 34.358
Atomization energy at 0 K (kcal/mol): -1727.7732404561
Atomization energy at 298.15 K (kcal/mol): -1738.100783578
Atomization enthalpy at 298.15 K (kcal/mol): -1748.176695591
Atomization free energy at 298.15 K (kcal/mol): -1605.220732756