Molecule SMILES: OCC1C2C3C2C2C3C12
Rotational constants A, B, C (GHz): 3.81708, 1.36811, 1.22848
Dipole moment mu (Debye): 1.2965
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1055.3767
Zero-point vibrational energy (Hartree): 0.161
Internal energy at 0 K (Hartree): -385.836661
Internal energy at 298.15 K (Hartree): -385.829453
Enthalpy at 298.15 K (Hartree): -385.828509
Free energy at 298.15 K (Hartree): -385.868298
Heat capacity at 298.15 K (cal/mol K): 29.406
Atomization energy at 0 K (kcal/mol): -1879.499896584
Atomization energy at 298.15 K (kcal/mol): -1891.8643339201
Atomization enthalpy at 298.15 K (kcal/mol): -1902.533241938
Atomization free energy at 298.15 K (kcal/mol): -1750.0975006401