Molecule SMILES: OC12COC34CN(C13)C24
Rotational constants A, B, C (GHz): 3.0817, 2.03751, 1.45663
Dipole moment mu (Debye): 0.5661
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 875.2155
Zero-point vibrational energy (Hartree): 0.124899
Internal energy at 0 K (Hartree): -437.749444
Internal energy at 298.15 K (Hartree): -437.742981
Enthalpy at 298.15 K (Hartree): -437.742037
Free energy at 298.15 K (Hartree): -437.779805
Heat capacity at 298.15 K (cal/mol K): 27.153
Atomization energy at 0 K (kcal/mol): -1539.8330399381
Atomization energy at 298.15 K (kcal/mol): -1549.998058229
Atomization enthalpy at 298.15 K (kcal/mol): -1558.887978232
Atomization free energy at 298.15 K (kcal/mol): -1429.1222545771