Molecule SMILES: COCC1(C)OC1(C)C
Rotational constants A, B, C (GHz): 3.0633, 0.97065, 0.82944
Dipole moment mu (Debye): 2.3527
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1512.0409
Zero-point vibrational energy (Hartree): 0.201068
Internal energy at 0 K (Hartree): -425.409357
Internal energy at 298.15 K (Hartree): -425.397906
Enthalpy at 298.15 K (Hartree): -425.396962
Free energy at 298.15 K (Hartree): -425.446287
Heat capacity at 298.15 K (cal/mol K): 40.569
Atomization energy at 0 K (kcal/mol): -2101.5106982571
Atomization energy at 298.15 K (kcal/mol): -2114.766198373
Atomization enthalpy at 298.15 K (kcal/mol): -2127.807090411
Atomization free energy at 298.15 K (kcal/mol): -1948.4317602341