Molecule SMILES: COCC1COC(C)O1
Rotational constants A, B, C (GHz): 3.8517, 0.84478, 0.79776
Dipole moment mu (Debye): 0.6868
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 1542.473
Zero-point vibrational energy (Hartree): 0.181289
Internal energy at 0 K (Hartree): -461.358774
Internal energy at 298.15 K (Hartree): -461.349009
Enthalpy at 298.15 K (Hartree): -461.348065
Free energy at 298.15 K (Hartree): -461.394422
Heat capacity at 298.15 K (cal/mol K): 34.651
Atomization energy at 0 K (kcal/mol): -1933.4361776611
Atomization energy at 298.15 K (kcal/mol): -1945.9719249541
Atomization enthalpy at 298.15 K (kcal/mol): -1957.8268249821
Atomization free energy at 298.15 K (kcal/mol): -1792.6677112