Molecule SMILES: CC(=O)CNC(=O)CO
Rotational constants A, B, C (GHz): 5.04233, 0.6664, 0.5951
Dipole moment mu (Debye): 4.3517
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1808.7552
Zero-point vibrational energy (Hartree): 0.144357
Internal energy at 0 K (Hartree): -476.274333
Internal energy at 298.15 K (Hartree): -476.263801
Enthalpy at 298.15 K (Hartree): -476.262857
Free energy at 298.15 K (Hartree): -476.312697
Heat capacity at 298.15 K (cal/mol K): 35.395
Atomization energy at 0 K (kcal/mol): -1732.1871387621
Atomization energy at 298.15 K (kcal/mol): -1741.5753009111
Atomization enthalpy at 298.15 K (kcal/mol): -1751.6512129241
Atomization free energy at 298.15 K (kcal/mol): -1612.871322484