Molecule SMILES: COC1C2OC(=N)C12
Rotational constants A, B, C (GHz): 3.53799, 1.84533, 1.51143
Dipole moment mu (Debye): 2.6762
Isotropic polarizability alpha (Bohr^3): 62.86
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2721
Electronic spatial extent r2 (Bohr^2): 865.1374
Zero-point vibrational energy (Hartree): 0.118131
Internal energy at 0 K (Hartree): -399.74718
Internal energy at 298.15 K (Hartree): -399.739886
Enthalpy at 298.15 K (Hartree): -399.738942
Free energy at 298.15 K (Hartree): -399.779108
Heat capacity at 298.15 K (cal/mol K): 26.65
Atomization energy at 0 K (kcal/mol): -1442.2604105101
Atomization energy at 298.15 K (kcal/mol): -1451.014788569
Atomization enthalpy at 298.15 K (kcal/mol): -1459.312340076
Atomization free energy at 298.15 K (kcal/mol): -1341.660050157