Molecule SMILES: CC(C)(CC(C)(C)O)O
Rotational constants A, B, C (GHz): 2.45664, 1.03941, 1.03121
Dipole moment mu (Debye): 0.1318
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1404.7454
Zero-point vibrational energy (Hartree): 0.223935
Internal energy at 0 K (Hartree): -426.640343
Internal energy at 298.15 K (Hartree): -426.628527
Enthalpy at 298.15 K (Hartree): -426.627583
Free energy at 298.15 K (Hartree): -426.676544
Heat capacity at 298.15 K (cal/mol K): 45.099
Atomization energy at 0 K (kcal/mol): -2246.113872217
Atomization energy at 298.15 K (kcal/mol): -2260.9174370361
Atomization enthalpy at 298.15 K (kcal/mol): -2275.144321084
Atomization free energy at 298.15 K (kcal/mol): -2079.206518361