Molecule SMILES: CC(C)(C)C(O)CO
Rotational constants A, B, C (GHz): 2.95047, 1.36362, 1.20671
Dipole moment mu (Debye): 2.4106
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1134.1304
Zero-point vibrational energy (Hartree): 0.197623
Internal energy at 0 K (Hartree): -387.343316
Internal energy at 298.15 K (Hartree): -387.333165
Enthalpy at 298.15 K (Hartree): -387.332221
Free energy at 298.15 K (Hartree): -387.377469
Heat capacity at 298.15 K (cal/mol K): 38.293
Atomization energy at 0 K (kcal/mol): -1963.9174273361
Atomization energy at 298.15 K (kcal/mol): -1977.0995088991
Atomization enthalpy at 298.15 K (kcal/mol): -1989.548032441
Atomization free energy at 298.15 K (kcal/mol): -1818.2230152251