Molecule SMILES: OC1COC(=N)C2OC12
Rotational constants A, B, C (GHz): 2.92605, 1.61028, 1.22593
Dipole moment mu (Debye): 2.6363
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1000.9022
Zero-point vibrational energy (Hartree): 0.12562
Internal energy at 0 K (Hartree): -475.006388
Internal energy at 298.15 K (Hartree): -474.998922
Enthalpy at 298.15 K (Hartree): -474.997978
Free energy at 298.15 K (Hartree): -475.038509
Heat capacity at 298.15 K (cal/mol K): 28.733
Atomization energy at 0 K (kcal/mol): -1564.3918596711
Atomization energy at 298.15 K (kcal/mol): -1573.926858926
Atomization enthalpy at 298.15 K (kcal/mol): -1582.816778929
Atomization free energy at 298.15 K (kcal/mol): -1454.529466478