Molecule SMILES: CCOCC(C)(C)CO
Rotational constants A, B, C (GHz): 3.83338, 0.69366, 0.68409
Dipole moment mu (Debye): 2.1675
Isotropic polarizability alpha (Bohr^3): 86.58
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1815.2197
Zero-point vibrational energy (Hartree): 0.225126
Internal energy at 0 K (Hartree): -426.624017
Internal energy at 298.15 K (Hartree): -426.611985
Enthalpy at 298.15 K (Hartree): -426.611041
Free energy at 298.15 K (Hartree): -426.661559
Heat capacity at 298.15 K (cal/mol K): 42.815
Atomization energy at 0 K (kcal/mol): -2235.8691602831
Atomization energy at 298.15 K (kcal/mol): -2250.537183158
Atomization enthalpy at 298.15 K (kcal/mol): -2264.764067206
Atomization free energy at 298.15 K (kcal/mol): -2069.8032959961