Molecule SMILES: CC(O)CC(C)(C)CO
Rotational constants A, B, C (GHz): 2.45818, 0.92721, 0.87864
Dipole moment mu (Debye): 2.2193
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1531.8534
Zero-point vibrational energy (Hartree): 0.225573
Internal energy at 0 K (Hartree): -426.628581
Internal energy at 298.15 K (Hartree): -426.61684
Enthalpy at 298.15 K (Hartree): -426.615896
Free energy at 298.15 K (Hartree): -426.665129
Heat capacity at 298.15 K (cal/mol K): 43.726
Atomization energy at 0 K (kcal/mol): -2238.7331113591
Atomization energy at 298.15 K (kcal/mol): -2253.5837393531
Atomization enthalpy at 298.15 K (kcal/mol): -2267.810623401
Atomization free energy at 298.15 K (kcal/mol): -2072.0435031261