Molecule SMILES: C1OC2C3NC3COC12
Rotational constants A, B, C (GHz): 2.86258, 1.83498, 1.36431
Dipole moment mu (Debye): 2.8785
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 958.9807
Zero-point vibrational energy (Hartree): 0.150451
Internal energy at 0 K (Hartree): -439.032593
Internal energy at 298.15 K (Hartree): -439.025596
Enthalpy at 298.15 K (Hartree): -439.024652
Free energy at 298.15 K (Hartree): -439.064322
Heat capacity at 298.15 K (cal/mol K): 27.601
Atomization energy at 0 K (kcal/mol): -1717.1689658651
Atomization energy at 298.15 K (kcal/mol): -1728.775999838
Atomization enthalpy at 298.15 K (kcal/mol): -1738.851911851
Atomization free energy at 298.15 K (kcal/mol): -1593.945651044