Molecule SMILES: CC(=O)OC(C)(C)CO
Rotational constants A, B, C (GHz): 3.14256, 0.97593, 0.89904
Dipole moment mu (Debye): 3.0788
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1399.3736
Zero-point vibrational energy (Hartree): 0.177867
Internal energy at 0 K (Hartree): -461.405887
Internal energy at 298.15 K (Hartree): -461.394611
Enthalpy at 298.15 K (Hartree): -461.393667
Free energy at 298.15 K (Hartree): -461.442454
Heat capacity at 298.15 K (cal/mol K): 39.832
Atomization energy at 0 K (kcal/mol): -1963.0000091781
Atomization energy at 298.15 K (kcal/mol): -1974.587590372
Atomization enthalpy at 298.15 K (kcal/mol): -1986.4424904
Atomization free energy at 298.15 K (kcal/mol): -1822.808223488