Molecule SMILES: C1OCC2OC1C1NC21
Rotational constants A, B, C (GHz): 3.03751, 1.83832, 1.62369
Dipole moment mu (Debye): 1.871
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 889.3702
Zero-point vibrational energy (Hartree): 0.15145
Internal energy at 0 K (Hartree): -439.054867
Internal energy at 298.15 K (Hartree): -439.048484
Enthalpy at 298.15 K (Hartree): -439.04754
Free energy at 298.15 K (Hartree): -439.085268
Heat capacity at 298.15 K (cal/mol K): 26.89
Atomization energy at 0 K (kcal/mol): -1731.1461013311
Atomization energy at 298.15 K (kcal/mol): -1743.13842583
Atomization enthalpy at 298.15 K (kcal/mol): -1753.2143378431
Atomization free energy at 298.15 K (kcal/mol): -1607.089454558