Molecule SMILES: CC(C)(CO)OC=O
Rotational constants A, B, C (GHz): 4.09164, 1.13587, 1.11124
Dipole moment mu (Debye): 3.8854
Isotropic polarizability alpha (Bohr^3): 65.25
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1130.3891
Zero-point vibrational energy (Hartree): 0.149962
Internal energy at 0 K (Hartree): -422.099867
Internal energy at 298.15 K (Hartree): -422.090101
Enthalpy at 298.15 K (Hartree): -422.089157
Free energy at 298.15 K (Hartree): -422.134224
Heat capacity at 298.15 K (cal/mol K): 34.237
Atomization energy at 0 K (kcal/mol): -1675.1603758601
Atomization energy at 298.15 K (kcal/mol): -1685.029209903
Atomization enthalpy at 298.15 K (kcal/mol): -1695.1057494251
Atomization free energy at 298.15 K (kcal/mol): -1556.0798754571