Molecule SMILES: OC1C2OCC3(CN3)C12
Rotational constants A, B, C (GHz): 2.78403, 1.58813, 1.36694
Dipole moment mu (Debye): 2.7071
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1000.6385
Zero-point vibrational energy (Hartree): 0.148622
Internal energy at 0 K (Hartree): -439.024929
Internal energy at 298.15 K (Hartree): -439.017263
Enthalpy at 298.15 K (Hartree): -439.016319
Free energy at 298.15 K (Hartree): -439.057189
Heat capacity at 298.15 K (cal/mol K): 30.167
Atomization energy at 0 K (kcal/mol): -1712.3597368891
Atomization energy at 298.15 K (kcal/mol): -1723.5469673411
Atomization enthalpy at 298.15 K (kcal/mol): -1733.622879354
Atomization free energy at 298.15 K (kcal/mol): -1589.469629347