Molecule SMILES: OC12CCC(OC1)OC2
Rotational constants A, B, C (GHz): 2.58756, 1.67149, 1.65451
Dipole moment mu (Debye): 0.986
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 941.9997
Zero-point vibrational energy (Hartree): 0.161529
Internal energy at 0 K (Hartree): -460.172636
Internal energy at 298.15 K (Hartree): -460.165049
Enthalpy at 298.15 K (Hartree): -460.164105
Free energy at 298.15 K (Hartree): -460.204755
Heat capacity at 298.15 K (cal/mol K): 30.267
Atomization energy at 0 K (kcal/mol): -1816.9755273331
Atomization energy at 298.15 K (kcal/mol): -1829.1008837401
Atomization enthalpy at 298.15 K (kcal/mol): -1839.7697917581
Atomization free energy at 298.15 K (kcal/mol): -1687.363543383