Molecule SMILES: CC(C)CO
Rotational constants A, B, C (GHz): 7.57282, 3.5255, 2.65861
Dipole moment mu (Debye): 1.3149
Isotropic polarizability alpha (Bohr^3): 49.26
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3418
Electronic spatial extent r2 (Bohr^2): 516.4357
Zero-point vibrational energy (Hartree): 0.136209
Internal energy at 0 K (Hartree): -233.551389
Internal energy at 298.15 K (Hartree): -233.544542
Enthalpy at 298.15 K (Hartree): -233.543598
Free energy at 298.15 K (Hartree): -233.581067
Heat capacity at 298.15 K (cal/mol K): 23.924
Atomization energy at 0 K (kcal/mol): -1315.881352928
Atomization energy at 298.15 K (kcal/mol): -1324.915600001
Atomization enthalpy at 298.15 K (kcal/mol): -1333.215034035
Atomization free energy at 298.15 K (kcal/mol): -1221.758140473