Molecule SMILES: OC1C2COC(=N)C12
Rotational constants A, B, C (GHz): 3.28438, 2.09766, 1.83151
Dipole moment mu (Debye): 2.9364
Isotropic polarizability alpha (Bohr^3): 61.95
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 776.9025
Zero-point vibrational energy (Hartree): 0.120479
Internal energy at 0 K (Hartree): -399.796285
Internal energy at 298.15 K (Hartree): -399.789569
Enthalpy at 298.15 K (Hartree): -399.788625
Free energy at 298.15 K (Hartree): -399.827067
Heat capacity at 298.15 K (cal/mol K): 25.918
Atomization energy at 0 K (kcal/mol): -1473.0742399551
Atomization energy at 298.15 K (kcal/mol): -1482.191318216
Atomization enthalpy at 298.15 K (kcal/mol): -1490.488869723
Atomization free energy at 298.15 K (kcal/mol): -1371.754754288