Molecule SMILES: C1NC11CC2OCC1O2
Rotational constants A, B, C (GHz): 3.33141, 1.53667, 1.44582
Dipole moment mu (Debye): 1.8945
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 962.4601
Zero-point vibrational energy (Hartree): 0.15055
Internal energy at 0 K (Hartree): -439.059384
Internal energy at 298.15 K (Hartree): -439.052588
Enthalpy at 298.15 K (Hartree): -439.051644
Free energy at 298.15 K (Hartree): -439.090501
Heat capacity at 298.15 K (cal/mol K): 27.712
Atomization energy at 0 K (kcal/mol): -1733.9805594841
Atomization energy at 298.15 K (kcal/mol): -1745.7137227661
Atomization enthalpy at 298.15 K (kcal/mol): -1755.789634779
Atomization free energy at 298.15 K (kcal/mol): -1610.373209155