Molecule SMILES: CC(OCC(N)=O)C=O
Rotational constants A, B, C (GHz): 4.1284, 0.76605, 0.74117
Dipole moment mu (Debye): 1.338
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1530.9199
Zero-point vibrational energy (Hartree): 0.143912
Internal energy at 0 K (Hartree): -476.253932
Internal energy at 298.15 K (Hartree): -476.243488
Enthalpy at 298.15 K (Hartree): -476.242543
Free energy at 298.15 K (Hartree): -476.291099
Heat capacity at 298.15 K (cal/mol K): 35.956
Atomization energy at 0 K (kcal/mol): -1719.3853276531
Atomization energy at 298.15 K (kcal/mol): -1728.8287105941
Atomization enthalpy at 298.15 K (kcal/mol): -1738.9039950981
Atomization free energy at 298.15 K (kcal/mol): -1599.318383102