Molecule SMILES: OC1CC23NC4C2OC134
Rotational constants A, B, C (GHz): 3.06198, 1.85645, 1.63259
Dipole moment mu (Debye): 2.6662
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 860.5743
Zero-point vibrational energy (Hartree): 0.124099
Internal energy at 0 K (Hartree): -437.693503
Internal energy at 298.15 K (Hartree): -437.686832
Enthalpy at 298.15 K (Hartree): -437.685888
Free energy at 298.15 K (Hartree): -437.724236
Heat capacity at 298.15 K (cal/mol K): 27.617
Atomization energy at 0 K (kcal/mol): -1504.7295589691
Atomization energy at 298.15 K (kcal/mol): -1514.764055388
Atomization enthalpy at 298.15 K (kcal/mol): -1523.653975391
Atomization free energy at 298.15 K (kcal/mol): -1394.2522069561