Molecule SMILES: CCCC(CCO)OC
Rotational constants A, B, C (GHz): 2.68811, 0.70602, 0.5859
Dipole moment mu (Debye): 1.2276
Isotropic polarizability alpha (Bohr^3): 86.36
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1978.0506
Zero-point vibrational energy (Hartree): 0.226084
Internal energy at 0 K (Hartree): -426.617813
Internal energy at 298.15 K (Hartree): -426.605776
Enthalpy at 298.15 K (Hartree): -426.604832
Free energy at 298.15 K (Hartree): -426.656141
Heat capacity at 298.15 K (cal/mol K): 41.874
Atomization energy at 0 K (kcal/mol): -2231.9760944471
Atomization energy at 298.15 K (kcal/mol): -2246.6409797771
Atomization enthalpy at 298.15 K (kcal/mol): -2260.867863825
Atomization free energy at 298.15 K (kcal/mol): -2066.4034522341