Molecule SMILES: CC1OC2COCC2O1
Rotational constants A, B, C (GHz): 2.61928, 1.61948, 1.55335
Dipole moment mu (Debye): 1.2958
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 980.178
Zero-point vibrational energy (Hartree): 0.160888
Internal energy at 0 K (Hartree): -460.175337
Internal energy at 298.15 K (Hartree): -460.167671
Enthalpy at 298.15 K (Hartree): -460.166727
Free energy at 298.15 K (Hartree): -460.207765
Heat capacity at 298.15 K (cal/mol K): 29.594
Atomization energy at 0 K (kcal/mol): -1818.6704291421
Atomization energy at 298.15 K (kcal/mol): -1830.7462123381
Atomization enthalpy at 298.15 K (kcal/mol): -1841.415120356
Atomization free energy at 298.15 K (kcal/mol): -1689.2523454731