Molecule SMILES: CC12COC(O1)C1NC21
Rotational constants A, B, C (GHz): 2.41775, 2.24821, 1.56022
Dipole moment mu (Debye): 2.6524
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 902.9016
Zero-point vibrational energy (Hartree): 0.149688
Internal energy at 0 K (Hartree): -439.058594
Internal energy at 298.15 K (Hartree): -439.051688
Enthalpy at 298.15 K (Hartree): -439.050744
Free energy at 298.15 K (Hartree): -439.089438
Heat capacity at 298.15 K (cal/mol K): 28.6
Atomization energy at 0 K (kcal/mol): -1733.4848273741
Atomization energy at 298.15 K (kcal/mol): -1745.148964666
Atomization enthalpy at 298.15 K (kcal/mol): -1755.224876679
Atomization free energy at 298.15 K (kcal/mol): -1609.706167088