Molecule SMILES: OC12CC1CC1OC21
Rotational constants A, B, C (GHz): 3.51829, 2.16952, 1.82841
Dipole moment mu (Debye): 0.5795
Isotropic polarizability alpha (Bohr^3): 62.81
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.327
Electronic spatial extent r2 (Bohr^2): 771.4436
Zero-point vibrational energy (Hartree): 0.131219
Internal energy at 0 K (Hartree): -383.708548
Internal energy at 298.15 K (Hartree): -383.702061
Enthalpy at 298.15 K (Hartree): -383.701116
Free energy at 298.15 K (Hartree): -383.738679
Heat capacity at 298.15 K (cal/mol K): 26.496
Atomization energy at 0 K (kcal/mol): -1566.6226541661
Atomization energy at 298.15 K (kcal/mol): -1576.7726122411
Atomization enthalpy at 298.15 K (kcal/mol): -1585.662532244
Atomization free energy at 298.15 K (kcal/mol): -1458.517286173