Molecule SMILES: CC1OC2(CC2O)C1C
Rotational constants A, B, C (GHz): 2.37065, 1.37197, 1.17729
Dipole moment mu (Debye): 2.9202
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1185.2266
Zero-point vibrational energy (Hartree): 0.180344
Internal energy at 0 K (Hartree): -424.194948
Internal energy at 298.15 K (Hartree): -424.185399
Enthalpy at 298.15 K (Hartree): -424.184454
Free energy at 298.15 K (Hartree): -424.229287
Heat capacity at 298.15 K (cal/mol K): 36.248
Atomization energy at 0 K (kcal/mol): -1967.3097409901
Atomization energy at 298.15 K (kcal/mol): -1979.9816577361
Atomization enthalpy at 298.15 K (kcal/mol): -1991.835930255
Atomization free energy at 298.15 K (kcal/mol): -1825.9758889201