Molecule SMILES: CNC(=O)C(O)C(C)=O
Rotational constants A, B, C (GHz): 2.63151, 1.13834, 0.91179
Dipole moment mu (Debye): 0.9822
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1323.0334
Zero-point vibrational energy (Hartree): 0.145214
Internal energy at 0 K (Hartree): -476.28086
Internal energy at 298.15 K (Hartree): -476.270735
Enthalpy at 298.15 K (Hartree): -476.269791
Free energy at 298.15 K (Hartree): -476.316733
Heat capacity at 298.15 K (cal/mol K): 35.349
Atomization energy at 0 K (kcal/mol): -1736.2828900051
Atomization energy at 298.15 K (kcal/mol): -1745.9264483171
Atomization enthalpy at 298.15 K (kcal/mol): -1756.00236033
Atomization free energy at 298.15 K (kcal/mol): -1615.403948808