Molecule SMILES: OC12CCC34OC(C13)C24
Rotational constants A, B, C (GHz): 3.01149, 1.98238, 1.42891
Dipole moment mu (Debye): 2.5079
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 901.6812
Zero-point vibrational energy (Hartree): 0.136301
Internal energy at 0 K (Hartree): -421.713992
Internal energy at 298.15 K (Hartree): -421.707298
Enthalpy at 298.15 K (Hartree): -421.706354
Free energy at 298.15 K (Hartree): -421.744543
Heat capacity at 298.15 K (cal/mol K): 28.265
Atomization energy at 0 K (kcal/mol): -1666.1907622141
Atomization energy at 298.15 K (kcal/mol): -1677.1000061791
Atomization enthalpy at 298.15 K (kcal/mol): -1686.582922187
Atomization free energy at 298.15 K (kcal/mol): -1549.2218295961