Molecule SMILES: COCCOC(C)CO
Rotational constants A, B, C (GHz): 2.78522, 0.73323, 0.66128
Dipole moment mu (Debye): 2.8018
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3322
Electronic spatial extent r2 (Bohr^2): 1830.1571
Zero-point vibrational energy (Hartree): 0.202553
Internal energy at 0 K (Hartree): -462.539166
Internal energy at 298.15 K (Hartree): -462.527748
Enthalpy at 298.15 K (Hartree): -462.526803
Free energy at 298.15 K (Hartree): -462.57769
Heat capacity at 298.15 K (cal/mol K): 39.498
Atomization energy at 0 K (kcal/mol): -2046.2911612751
Atomization energy at 298.15 K (kcal/mol): -2059.566741679
Atomization enthalpy at 298.15 K (kcal/mol): -2072.607006208
Atomization free energy at 298.15 K (kcal/mol): -1893.956448926