Molecule SMILES: CC(C)(C(C)(C)O)O
Rotational constants A, B, C (GHz): 2.41059, 1.75904, 1.72898
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 976.1461
Zero-point vibrational energy (Hartree): 0.195513
Internal energy at 0 K (Hartree): -387.35237
Internal energy at 298.15 K (Hartree): -387.341734
Enthalpy at 298.15 K (Hartree): -387.34079
Free energy at 298.15 K (Hartree): -387.386325
Heat capacity at 298.15 K (cal/mol K): 40.467
Atomization energy at 0 K (kcal/mol): -1969.5988938221
Atomization energy at 298.15 K (kcal/mol): -1982.47663352
Atomization enthalpy at 298.15 K (kcal/mol): -1994.9251570621
Atomization free energy at 298.15 K (kcal/mol): -1823.780234929