Molecule SMILES: CC(C)OC(=O)C(C)O
Rotational constants A, B, C (GHz): 3.05752, 0.89023, 0.8332
Dipole moment mu (Debye): 3.1131
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1519.1164
Zero-point vibrational energy (Hartree): 0.178959
Internal energy at 0 K (Hartree): -461.413518
Internal energy at 298.15 K (Hartree): -461.402613
Enthalpy at 298.15 K (Hartree): -461.401669
Free energy at 298.15 K (Hartree): -461.45024
Heat capacity at 298.15 K (cal/mol K): 38.782
Atomization energy at 0 K (kcal/mol): -1967.7885303571
Atomization energy at 298.15 K (kcal/mol): -1979.60891739
Atomization enthalpy at 298.15 K (kcal/mol): -1991.463817418
Atomization free energy at 298.15 K (kcal/mol): -1827.6940085621