Molecule SMILES: C1CC2(C1)C(=O)OCO2
Rotational constants A, B, C (GHz): 2.82652, 1.63463, 1.25754
Dipole moment mu (Debye): 2.7229
Isotropic polarizability alpha (Bohr^3): 67.97
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1016.4463
Zero-point vibrational energy (Hartree): 0.136822
Internal energy at 0 K (Hartree): -458.993532
Internal energy at 298.15 K (Hartree): -458.985838
Enthalpy at 298.15 K (Hartree): -458.984893
Free energy at 298.15 K (Hartree): -459.026181
Heat capacity at 298.15 K (cal/mol K): 28.681
Atomization energy at 0 K (kcal/mol): -1704.9287753111
Atomization energy at 298.15 K (kcal/mol): -1715.2098827671
Atomization enthalpy at 298.15 K (kcal/mol): -1724.692171266
Atomization free energy at 298.15 K (kcal/mol): -1589.020332903