Molecule SMILES: C1C2C3OCCCC1C23
Rotational constants A, B, C (GHz): 2.53413, 1.922, 1.39428
Dipole moment mu (Debye): 1.3204
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1002.5381
Zero-point vibrational energy (Hartree): 0.186108
Internal energy at 0 K (Hartree): -387.065741
Internal energy at 298.15 K (Hartree): -387.058617
Enthalpy at 298.15 K (Hartree): -387.057673
Free energy at 298.15 K (Hartree): -387.096825
Heat capacity at 298.15 K (cal/mol K): 29.991
Atomization energy at 0 K (kcal/mol): -2022.9070383901
Atomization energy at 298.15 K (kcal/mol): -2037.1012919701
Atomization enthalpy at 298.15 K (kcal/mol): -2048.956191998
Atomization free energy at 298.15 K (kcal/mol): -1879.786668197