Molecule SMILES: CCCOC1(COC1)C
Rotational constants A, B, C (GHz): 3.59029, 0.76734, 0.72952
Dipole moment mu (Debye): 2.1938
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1696.0315
Zero-point vibrational energy (Hartree): 0.203383
Internal energy at 0 K (Hartree): -425.403758
Internal energy at 298.15 K (Hartree): -425.393267
Enthalpy at 298.15 K (Hartree): -425.392323
Free energy at 298.15 K (Hartree): -425.440189
Heat capacity at 298.15 K (cal/mol K): 37.628
Atomization energy at 0 K (kcal/mol): -2097.9972753661
Atomization energy at 298.15 K (kcal/mol): -2111.855184122
Atomization enthalpy at 298.15 K (kcal/mol): -2124.89607616
Atomization free energy at 298.15 K (kcal/mol): -1944.605210352