Molecule SMILES: OC12CCCC3OC1C23
Rotational constants A, B, C (GHz): 2.66703, 1.84754, 1.3814
Dipole moment mu (Debye): 0.8289
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.29
Electronic spatial extent r2 (Bohr^2): 976.3829
Zero-point vibrational energy (Hartree): 0.161112
Internal energy at 0 K (Hartree): -422.993564
Internal energy at 298.15 K (Hartree): -422.986332
Enthalpy at 298.15 K (Hartree): -422.985388
Free energy at 298.15 K (Hartree): -423.024649
Heat capacity at 298.15 K (cal/mol K): 30.186
Atomization energy at 0 K (kcal/mol): -1841.2820884481
Atomization energy at 298.15 K (kcal/mol): -1853.6308380591
Atomization enthalpy at 298.15 K (kcal/mol): -1864.299746077
Atomization free energy at 298.15 K (kcal/mol): -1711.277283864