Molecule SMILES: CC(C1CO1)C(C)(C)O
Rotational constants A, B, C (GHz): 2.56625, 1.17814, 1.05302
Dipole moment mu (Debye): 0.9209
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1287.5065
Zero-point vibrational energy (Hartree): 0.202683
Internal energy at 0 K (Hartree): -425.408954
Internal energy at 298.15 K (Hartree): -425.398409
Enthalpy at 298.15 K (Hartree): -425.397464
Free energy at 298.15 K (Hartree): -425.443901
Heat capacity at 298.15 K (cal/mol K): 40.091
Atomization energy at 0 K (kcal/mol): -2101.2578121301
Atomization energy at 298.15 K (kcal/mol): -2115.0818354001
Atomization enthalpy at 298.15 K (kcal/mol): -2128.1220999291
Atomization free energy at 298.15 K (kcal/mol): -1946.93452376