Molecule SMILES: OCC1C2CC3OC2C13
Rotational constants A, B, C (GHz): 3.89788, 1.1913, 1.14407
Dipole moment mu (Debye): 0.4592
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1121.2194
Zero-point vibrational energy (Hartree): 0.161295
Internal energy at 0 K (Hartree): -422.970531
Internal energy at 298.15 K (Hartree): -422.963213
Enthalpy at 298.15 K (Hartree): -422.962269
Free energy at 298.15 K (Hartree): -423.002519
Heat capacity at 298.15 K (cal/mol K): 29.35
Atomization energy at 0 K (kcal/mol): -1826.8286736511
Atomization energy at 298.15 K (kcal/mol): -1839.123457488
Atomization enthalpy at 298.15 K (kcal/mol): -1849.792365506
Atomization free energy at 298.15 K (kcal/mol): -1697.3905096941