Molecule SMILES: OCC12CC3C(O)C1N23
Rotational constants A, B, C (GHz): 4.01567, 1.1467, 1.12658
Dipole moment mu (Debye): 2.5927
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1134.2243
Zero-point vibrational energy (Hartree): 0.148273
Internal energy at 0 K (Hartree): -439.018723
Internal energy at 298.15 K (Hartree): -439.010683
Enthalpy at 298.15 K (Hartree): -439.009739
Free energy at 298.15 K (Hartree): -439.05132
Heat capacity at 298.15 K (cal/mol K): 31.05
Atomization energy at 0 K (kcal/mol): -1708.4654160351
Atomization energy at 298.15 K (kcal/mol): -1719.417958121
Atomization enthalpy at 298.15 K (kcal/mol): -1729.4938701341
Atomization free energy at 298.15 K (kcal/mol): -1585.786779026