Molecule SMILES: CC(O)C1C2OC(=N)C12
Rotational constants A, B, C (GHz): 2.89781, 1.19804, 1.07018
Dipole moment mu (Debye): 3.9113
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1196.2222
Zero-point vibrational energy (Hartree): 0.146307
Internal energy at 0 K (Hartree): -439.048835
Internal energy at 298.15 K (Hartree): -439.040085
Enthalpy at 298.15 K (Hartree): -439.039141
Free energy at 298.15 K (Hartree): -439.082837
Heat capacity at 298.15 K (cal/mol K): 32.796
Atomization energy at 0 K (kcal/mol): -1727.3609670431
Atomization energy at 298.15 K (kcal/mol): -1737.867977739
Atomization enthalpy at 298.15 K (kcal/mol): -1747.943889752
Atomization free energy at 298.15 K (kcal/mol): -1605.563980179