Molecule SMILES: CC(NC(=O)CO)C=O
Rotational constants A, B, C (GHz): 4.04867, 0.71106, 0.68936
Dipole moment mu (Debye): 2.4224
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1651.5645
Zero-point vibrational energy (Hartree): 0.144438
Internal energy at 0 K (Hartree): -476.260398
Internal energy at 298.15 K (Hartree): -476.250007
Enthalpy at 298.15 K (Hartree): -476.249063
Free energy at 298.15 K (Hartree): -476.297544
Heat capacity at 298.15 K (cal/mol K): 35.48
Atomization energy at 0 K (kcal/mol): -1723.4428008471
Atomization energy at 298.15 K (kcal/mol): -1732.919441765
Atomization enthalpy at 298.15 K (kcal/mol): -1742.995353778
Atomization free energy at 298.15 K (kcal/mol): -1603.362678607