Molecule SMILES: CC(C)(O)C(O)C(N)=O
Rotational constants A, B, C (GHz): 2.33415, 1.37237, 1.09384
Dipole moment mu (Debye): 3.9776
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 1186.719
Zero-point vibrational energy (Hartree): 0.168082
Internal energy at 0 K (Hartree): -477.468915
Internal energy at 298.15 K (Hartree): -477.458555
Enthalpy at 298.15 K (Hartree): -477.45761
Free energy at 298.15 K (Hartree): -477.503527
Heat capacity at 298.15 K (cal/mol K): 39.295
Atomization energy at 0 K (kcal/mol): -1853.9464750861
Atomization energy at 298.15 K (kcal/mol): -1865.219674271
Atomization enthalpy at 298.15 K (kcal/mol): -1876.480950785
Atomization free energy at 298.15 K (kcal/mol): -1718.905283268