Molecule SMILES: CCC(CCO)OC
Rotational constants A, B, C (GHz): 3.1938, 1.05181, 0.84093
Dipole moment mu (Debye): 1.1768
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1415.1435
Zero-point vibrational energy (Hartree): 0.197508
Internal energy at 0 K (Hartree): -387.32957
Internal energy at 298.15 K (Hartree): -387.31884
Enthalpy at 298.15 K (Hartree): -387.317896
Free energy at 298.15 K (Hartree): -387.365983
Heat capacity at 298.15 K (cal/mol K): 37.074
Atomization energy at 0 K (kcal/mol): -1955.291688622
Atomization energy at 298.15 K (kcal/mol): -1968.1104424741
Atomization enthalpy at 298.15 K (kcal/mol): -1980.558966016
Atomization free energy at 298.15 K (kcal/mol): -1811.0154468511