Molecule SMILES: CC(O)CC(C)(C)O
Rotational constants A, B, C (GHz): 3.11049, 1.23269, 1.10498
Dipole moment mu (Debye): 2.0767
Isotropic polarizability alpha (Bohr^3): 74.63
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1209.7325
Zero-point vibrational energy (Hartree): 0.196642
Internal energy at 0 K (Hartree): -387.346559
Internal energy at 298.15 K (Hartree): -387.336134
Enthalpy at 298.15 K (Hartree): -387.33519
Free energy at 298.15 K (Hartree): -387.381209
Heat capacity at 298.15 K (cal/mol K): 39.023
Atomization energy at 0 K (kcal/mol): -1965.9524390231
Atomization energy at 298.15 K (kcal/mol): -1978.96258312
Atomization enthalpy at 298.15 K (kcal/mol): -1991.411106662
Atomization free energy at 298.15 K (kcal/mol): -1820.569898885