Molecule SMILES: COCC1(C)OCC1C
Rotational constants A, B, C (GHz): 2.46735, 1.0675, 0.97601
Dipole moment mu (Debye): 2.423
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1404.1884
Zero-point vibrational energy (Hartree): 0.203074
Internal energy at 0 K (Hartree): -425.403472
Internal energy at 298.15 K (Hartree): -425.392886
Enthalpy at 298.15 K (Hartree): -425.391942
Free energy at 298.15 K (Hartree): -425.439266
Heat capacity at 298.15 K (cal/mol K): 38.254
Atomization energy at 0 K (kcal/mol): -2097.8178077921
Atomization energy at 298.15 K (kcal/mol): -2111.6161031931
Atomization enthalpy at 298.15 K (kcal/mol): -2124.656995231
Atomization free energy at 298.15 K (kcal/mol): -1944.026019545