Molecule SMILES: OC1C2OC(C3CN3)C12
Rotational constants A, B, C (GHz): 3.00658, 1.50079, 1.24715
Dipole moment mu (Debye): 2.876
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1040.1053
Zero-point vibrational energy (Hartree): 0.148322
Internal energy at 0 K (Hartree): -438.996888
Internal energy at 298.15 K (Hartree): -438.989016
Enthalpy at 298.15 K (Hartree): -438.988072
Free energy at 298.15 K (Hartree): -439.029273
Heat capacity at 298.15 K (cal/mol K): 30.453
Atomization energy at 0 K (kcal/mol): -1694.7637570201
Atomization energy at 298.15 K (kcal/mol): -1705.821720618
Atomization enthalpy at 298.15 K (kcal/mol): -1715.897632631
Atomization free energy at 298.15 K (kcal/mol): -1571.952088103