Molecule SMILES: CCC1COC1COC
Rotational constants A, B, C (GHz): 2.12737, 1.08074, 0.77266
Dipole moment mu (Debye): 1.4547
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1563.6312
Zero-point vibrational energy (Hartree): 0.204218
Internal energy at 0 K (Hartree): -425.397806
Internal energy at 298.15 K (Hartree): -425.387263
Enthalpy at 298.15 K (Hartree): -425.386319
Free energy at 298.15 K (Hartree): -425.434817
Heat capacity at 298.15 K (cal/mol K): 36.948
Atomization energy at 0 K (kcal/mol): -2094.2623417981
Atomization energy at 298.15 K (kcal/mol): -2108.0876200861
Atomization enthalpy at 298.15 K (kcal/mol): -2121.1285121241
Atomization free energy at 298.15 K (kcal/mol): -1941.234232004