Molecule SMILES: COC1COC(=N)C1=O
Rotational constants A, B, C (GHz): 2.65562, 1.44574, 1.09382
Dipole moment mu (Debye): 3.7878
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1114.8908
Zero-point vibrational energy (Hartree): 0.123633
Internal energy at 0 K (Hartree): -475.028173
Internal energy at 298.15 K (Hartree): -475.019643
Enthalpy at 298.15 K (Hartree): -475.018699
Free energy at 298.15 K (Hartree): -475.062015
Heat capacity at 298.15 K (cal/mol K): 30.295
Atomization energy at 0 K (kcal/mol): -1578.0621432361
Atomization energy at 298.15 K (kcal/mol): -1586.929472915
Atomization enthalpy at 298.15 K (kcal/mol): -1595.819392918
Atomization free energy at 298.15 K (kcal/mol): -1469.279693032