Molecule SMILES: CC(C)(CC(=O)OC)O
Rotational constants A, B, C (GHz): 3.44676, 0.89504, 0.85065
Dipole moment mu (Debye): 2.9648
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1481.0972
Zero-point vibrational energy (Hartree): 0.179151
Internal energy at 0 K (Hartree): -461.410729
Internal energy at 298.15 K (Hartree): -461.400028
Enthalpy at 298.15 K (Hartree): -461.399084
Free energy at 298.15 K (Hartree): -461.446797
Heat capacity at 298.15 K (cal/mol K): 38.684
Atomization energy at 0 K (kcal/mol): -1966.0384077561
Atomization energy at 298.15 K (kcal/mol): -1977.9868066251
Atomization enthalpy at 298.15 K (kcal/mol): -1989.841706653
Atomization free energy at 298.15 K (kcal/mol): -1825.533495075