Molecule SMILES: CC(C)(CCOC)CO
Rotational constants A, B, C (GHz): 3.80748, 0.65118, 0.64199
Dipole moment mu (Debye): 0.3909
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3183
Electronic spatial extent r2 (Bohr^2): 1892.7749
Zero-point vibrational energy (Hartree): 0.225228
Internal energy at 0 K (Hartree): -426.616249
Internal energy at 298.15 K (Hartree): -426.604203
Enthalpy at 298.15 K (Hartree): -426.603259
Free energy at 298.15 K (Hartree): -426.653883
Heat capacity at 298.15 K (cal/mol K): 42.784
Atomization energy at 0 K (kcal/mol): -2230.9946703711
Atomization energy at 298.15 K (kcal/mol): -2245.6539081201
Atomization enthalpy at 298.15 K (kcal/mol): -2259.880792168
Atomization free energy at 298.15 K (kcal/mol): -2064.986536912