Molecule SMILES: C1NC2C11OC22COC12
Rotational constants A, B, C (GHz): 2.39946, 1.91904, 1.13183
Dipole moment mu (Debye): 2.6346
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1028.7226
Zero-point vibrational energy (Hartree): 0.125281
Internal energy at 0 K (Hartree): -437.857204
Internal energy at 298.15 K (Hartree): -437.849738
Enthalpy at 298.15 K (Hartree): -437.848794
Free energy at 298.15 K (Hartree): -437.889616
Heat capacity at 298.15 K (cal/mol K): 28.164
Atomization energy at 0 K (kcal/mol): -1607.4534097781
Atomization energy at 298.15 K (kcal/mol): -1616.989036542
Atomization enthalpy at 298.15 K (kcal/mol): -1625.878956545
Atomization free energy at 298.15 K (kcal/mol): -1498.029645376