Molecule SMILES: CC(C)(COC=O)OC
Rotational constants A, B, C (GHz): 3.88217, 0.76758, 0.76139
Dipole moment mu (Debye): 3.7079
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1586.1782
Zero-point vibrational energy (Hartree): 0.178226
Internal energy at 0 K (Hartree): -461.379206
Internal energy at 298.15 K (Hartree): -461.368182
Enthalpy at 298.15 K (Hartree): -461.367238
Free energy at 298.15 K (Hartree): -461.41625
Heat capacity at 298.15 K (cal/mol K): 38.465
Atomization energy at 0 K (kcal/mol): -1946.2574415491
Atomization energy at 298.15 K (kcal/mol): -1958.003155011
Atomization enthalpy at 298.15 K (kcal/mol): -1969.858055039
Atomization free energy at 298.15 K (kcal/mol): -1806.3649776521