Molecule SMILES: CNC(=O)CC(=O)CO
Rotational constants A, B, C (GHz): 3.42708, 0.82814, 0.71356
Dipole moment mu (Debye): 1.6091
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1575.4839
Zero-point vibrational energy (Hartree): 0.145209
Internal energy at 0 K (Hartree): -476.271121
Internal energy at 298.15 K (Hartree): -476.260841
Enthalpy at 298.15 K (Hartree): -476.259897
Free energy at 298.15 K (Hartree): -476.30805
Heat capacity at 298.15 K (cal/mol K): 35.136
Atomization energy at 0 K (kcal/mol): -1730.171579854
Atomization energy at 298.15 K (kcal/mol): -1739.717874271
Atomization enthalpy at 298.15 K (kcal/mol): -1749.793786284
Atomization free energy at 298.15 K (kcal/mol): -1609.955288161