Molecule SMILES: CC(=O)CC1C2CC1O2
Rotational constants A, B, C (GHz): 4.29392, 0.92791, 0.87219
Dipole moment mu (Debye): 3.9333
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1379.8932
Zero-point vibrational energy (Hartree): 0.157266
Internal energy at 0 K (Hartree): -422.972005
Internal energy at 298.15 K (Hartree): -422.963253
Enthalpy at 298.15 K (Hartree): -422.962309
Free energy at 298.15 K (Hartree): -423.006936
Heat capacity at 298.15 K (cal/mol K): 32.146
Atomization energy at 0 K (kcal/mol): -1827.7536219171
Atomization energy at 298.15 K (kcal/mol): -1839.148557848
Atomization enthalpy at 298.15 K (kcal/mol): -1849.817465866
Atomization free energy at 298.15 K (kcal/mol): -1700.1622169471