Molecule SMILES: CCOC(CO)CCO
Rotational constants A, B, C (GHz): 1.71912, 0.97463, 0.69519
Dipole moment mu (Debye): 2.2291
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1707.7936
Zero-point vibrational energy (Hartree): 0.203104
Internal energy at 0 K (Hartree): -462.548417
Internal energy at 298.15 K (Hartree): -462.536944
Enthalpy at 298.15 K (Hartree): -462.536
Free energy at 298.15 K (Hartree): -462.586323
Heat capacity at 298.15 K (cal/mol K): 40.092
Atomization energy at 0 K (kcal/mol): -2052.0962470341
Atomization energy at 298.15 K (kcal/mol): -2065.3373144431
Atomization enthalpy at 298.15 K (kcal/mol): -2078.3782064811
Atomization free energy at 298.15 K (kcal/mol): -1899.3737341231