Molecule SMILES: OCC12CN3C(CO1)C23
Rotational constants A, B, C (GHz): 3.34008, 1.49785, 1.29062
Dipole moment mu (Debye): 1.8765
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1009.2451
Zero-point vibrational energy (Hartree): 0.149225
Internal energy at 0 K (Hartree): -439.028959
Internal energy at 298.15 K (Hartree): -439.021608
Enthalpy at 298.15 K (Hartree): -439.020663
Free energy at 298.15 K (Hartree): -439.060698
Heat capacity at 298.15 K (cal/mol K): 29.279
Atomization energy at 0 K (kcal/mol): -1714.888598159
Atomization energy at 298.15 K (kcal/mol): -1726.273493946
Atomization enthalpy at 298.15 K (kcal/mol): -1736.34877845
Atomization free energy at 298.15 K (kcal/mol): -1591.6715584281