Molecule SMILES: C1C2CC3OCC3OC12
Rotational constants A, B, C (GHz): 2.66935, 1.8152, 1.52907
Dipole moment mu (Debye): 0.9556
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 947.859
Zero-point vibrational energy (Hartree): 0.161931
Internal energy at 0 K (Hartree): -422.988836
Internal energy at 298.15 K (Hartree): -422.981814
Enthalpy at 298.15 K (Hartree): -422.98087
Free energy at 298.15 K (Hartree): -423.020042
Heat capacity at 298.15 K (cal/mol K): 28.668
Atomization energy at 0 K (kcal/mol): -1838.3152258961
Atomization energy at 298.15 K (kcal/mol): -1850.795752397
Atomization enthalpy at 298.15 K (kcal/mol): -1861.464660415
Atomization free energy at 298.15 K (kcal/mol): -1708.386349901