Molecule SMILES: COCC1OC(C)C1O
Rotational constants A, B, C (GHz): 3.10761, 0.89427, 0.80753
Dipole moment mu (Debye): 1.2674
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1527.955
Zero-point vibrational energy (Hartree): 0.179794
Internal energy at 0 K (Hartree): -461.328634
Internal energy at 298.15 K (Hartree): -461.318235
Enthalpy at 298.15 K (Hartree): -461.317291
Free energy at 298.15 K (Hartree): -461.3654
Heat capacity at 298.15 K (cal/mol K): 36.593
Atomization energy at 0 K (kcal/mol): -1914.5230564011
Atomization energy at 298.15 K (kcal/mol): -1926.660962988
Atomization enthalpy at 298.15 K (kcal/mol): -1938.515863016
Atomization free energy at 298.15 K (kcal/mol): -1774.4561450021