Molecule SMILES: CC1COC11CC2OC12
Rotational constants A, B, C (GHz): 2.91219, 1.44244, 1.24666
Dipole moment mu (Debye): 0.8213
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1078.7985
Zero-point vibrational energy (Hartree): 0.158413
Internal energy at 0 K (Hartree): -422.967514
Internal energy at 298.15 K (Hartree): -422.959378
Enthalpy at 298.15 K (Hartree): -422.958434
Free energy at 298.15 K (Hartree): -423.000529
Heat capacity at 298.15 K (cal/mol K): 31.165
Atomization energy at 0 K (kcal/mol): -1824.9354789981
Atomization energy at 298.15 K (kcal/mol): -1836.7169604731
Atomization enthalpy at 298.15 K (kcal/mol): -1847.385868491
Atomization free energy at 298.15 K (kcal/mol): -1696.141766784