Molecule SMILES: CC12OCC1CC1OC21
Rotational constants A, B, C (GHz): 2.49575, 1.80299, 1.59773
Dipole moment mu (Debye): 3.0064
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 955.9132
Zero-point vibrational energy (Hartree): 0.160102
Internal energy at 0 K (Hartree): -423.004659
Internal energy at 298.15 K (Hartree): -422.997186
Enthalpy at 298.15 K (Hartree): -422.996242
Free energy at 298.15 K (Hartree): -423.036162
Heat capacity at 298.15 K (cal/mol K): 30.042
Atomization energy at 0 K (kcal/mol): -1848.2443008031
Atomization energy at 298.15 K (kcal/mol): -1860.4418207451
Atomization enthalpy at 298.15 K (kcal/mol): -1871.110728763
Atomization free energy at 298.15 K (kcal/mol): -1718.5017949811