Molecule SMILES: CN1C2C3OC3C(O)C12
Rotational constants A, B, C (GHz): 2.22855, 1.94948, 1.58485
Dipole moment mu (Debye): 1.7664
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 939.3577
Zero-point vibrational energy (Hartree): 0.147959
Internal energy at 0 K (Hartree): -439.018474
Internal energy at 298.15 K (Hartree): -439.010589
Enthalpy at 298.15 K (Hartree): -439.009645
Free energy at 298.15 K (Hartree): -439.050598
Heat capacity at 298.15 K (cal/mol K): 30.707
Atomization energy at 0 K (kcal/mol): -1708.3091662941
Atomization energy at 298.15 K (kcal/mol): -1719.358972275
Atomization enthalpy at 298.15 K (kcal/mol): -1729.434884288
Atomization free energy at 298.15 K (kcal/mol): -1585.333717528