Molecule SMILES: O=CC1CC2CC(C1)O2
Rotational constants A, B, C (GHz): 3.07628, 1.40201, 1.29956
Dipole moment mu (Debye): 1.515
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1042.412
Zero-point vibrational energy (Hartree): 0.160984
Internal energy at 0 K (Hartree): -423.028948
Internal energy at 298.15 K (Hartree): -423.021447
Enthalpy at 298.15 K (Hartree): -423.020503
Free energy at 298.15 K (Hartree): -423.061182
Heat capacity at 298.15 K (cal/mol K): 29.369
Atomization energy at 0 K (kcal/mol): -1863.4858669041
Atomization energy at 298.15 K (kcal/mol): -1875.6658165941
Atomization enthalpy at 298.15 K (kcal/mol): -1886.334724612
Atomization free energy at 298.15 K (kcal/mol): -1734.202070161