Molecule SMILES: OC12CC1CC1OCC21
Rotational constants A, B, C (GHz): 2.7389, 1.69575, 1.37801
Dipole moment mu (Debye): 1.1862
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 990.6034
Zero-point vibrational energy (Hartree): 0.160768
Internal energy at 0 K (Hartree): -422.999637
Internal energy at 298.15 K (Hartree): -422.992241
Enthalpy at 298.15 K (Hartree): -422.991297
Free energy at 298.15 K (Hartree): -423.031057
Heat capacity at 298.15 K (cal/mol K): 30.277
Atomization energy at 0 K (kcal/mol): -1845.0929506051
Atomization energy at 298.15 K (kcal/mol): -1857.3387887401
Atomization enthalpy at 298.15 K (kcal/mol): -1868.007696758
Atomization free energy at 298.15 K (kcal/mol): -1715.298361536