Molecule SMILES: COCC(COC)O
Rotational constants A, B, C (GHz): 3.78919, 0.94863, 0.79304
Dipole moment mu (Debye): 1.6707
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1470.7195
Zero-point vibrational energy (Hartree): 0.17434
Internal energy at 0 K (Hartree): -423.248914
Internal energy at 298.15 K (Hartree): -423.238748
Enthalpy at 298.15 K (Hartree): -423.237804
Free energy at 298.15 K (Hartree): -423.284704
Heat capacity at 298.15 K (cal/mol K): 34.666
Atomization energy at 0 K (kcal/mol): -1768.3460898691
Atomization energy at 298.15 K (kcal/mol): -1779.7410258
Atomization enthalpy at 298.15 K (kcal/mol): -1791.003557332
Atomization free energy at 298.15 K (kcal/mol): -1636.793848091