Molecule SMILES: COCC1OCC1(C)O
Rotational constants A, B, C (GHz): 2.63018, 1.07278, 0.92367
Dipole moment mu (Debye): 2.3311
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1378.1325
Zero-point vibrational energy (Hartree): 0.179459
Internal energy at 0 K (Hartree): -461.327979
Internal energy at 298.15 K (Hartree): -461.317616
Enthalpy at 298.15 K (Hartree): -461.316672
Free energy at 298.15 K (Hartree): -461.363926
Heat capacity at 298.15 K (cal/mol K): 37.021
Atomization energy at 0 K (kcal/mol): -1914.1120380061
Atomization energy at 298.15 K (kcal/mol): -1926.272534917
Atomization enthalpy at 298.15 K (kcal/mol): -1938.127434945
Atomization free energy at 298.15 K (kcal/mol): -1773.531196736