Molecule SMILES: OC1C2CCCOC12
Rotational constants A, B, C (GHz): 3.45383, 1.95934, 1.66076
Dipole moment mu (Debye): 2.2988
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 848.1411
Zero-point vibrational energy (Hartree): 0.155983
Internal energy at 0 K (Hartree): -384.92034
Internal energy at 298.15 K (Hartree): -384.913267
Enthalpy at 298.15 K (Hartree): -384.912322
Free energy at 298.15 K (Hartree): -384.951619
Heat capacity at 298.15 K (cal/mol K): 27.728
Atomization energy at 0 K (kcal/mol): -1699.1814203801
Atomization energy at 298.15 K (kcal/mol): -1710.740763669
Atomization enthalpy at 298.15 K (kcal/mol): -1720.816675682
Atomization free energy at 298.15 K (kcal/mol): -1578.425470947