Molecule SMILES: CC12OC1CCC1OC21
Rotational constants A, B, C (GHz): 2.60218, 1.7205, 1.37147
Dipole moment mu (Debye): 3.2087
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1015.1134
Zero-point vibrational energy (Hartree): 0.159881
Internal energy at 0 K (Hartree): -423.007295
Internal energy at 298.15 K (Hartree): -422.999591
Enthalpy at 298.15 K (Hartree): -422.998647
Free energy at 298.15 K (Hartree): -423.039071
Heat capacity at 298.15 K (cal/mol K): 30.75
Atomization energy at 0 K (kcal/mol): -1849.8984145271
Atomization energy at 298.15 K (kcal/mol): -1861.95097989
Atomization enthalpy at 298.15 K (kcal/mol): -1872.619887908
Atomization free energy at 298.15 K (kcal/mol): -1720.327218662