Molecule SMILES: CC(C)(CCCO)CO
Rotational constants A, B, C (GHz): 3.78548, 0.62327, 0.61412
Dipole moment mu (Debye): 2.6423
Isotropic polarizability alpha (Bohr^3): 85.68
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 1930.5526
Zero-point vibrational energy (Hartree): 0.225643
Internal energy at 0 K (Hartree): -426.623552
Internal energy at 298.15 K (Hartree): -426.611513
Enthalpy at 298.15 K (Hartree): -426.610568
Free energy at 298.15 K (Hartree): -426.661032
Heat capacity at 298.15 K (cal/mol K): 43.256
Atomization energy at 0 K (kcal/mol): -2235.5773685981
Atomization energy at 298.15 K (kcal/mol): -2250.24099891
Atomization enthalpy at 298.15 K (kcal/mol): -2264.467255449
Atomization free energy at 298.15 K (kcal/mol): -2069.472598753