Molecule SMILES: OCC1OC2C3CC3C12
Rotational constants A, B, C (GHz): 3.36789, 1.28388, 1.20393
Dipole moment mu (Debye): 2.8109
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1099.5919
Zero-point vibrational energy (Hartree): 0.160337
Internal energy at 0 K (Hartree): -422.952451
Internal energy at 298.15 K (Hartree): -422.944785
Enthalpy at 298.15 K (Hartree): -422.943841
Free energy at 298.15 K (Hartree): -422.984807
Heat capacity at 298.15 K (cal/mol K): 30.455
Atomization energy at 0 K (kcal/mol): -1815.4833109311
Atomization energy at 298.15 K (kcal/mol): -1827.559721636
Atomization enthalpy at 298.15 K (kcal/mol): -1838.228629654
Atomization free energy at 298.15 K (kcal/mol): -1686.276070286