Molecule SMILES: CC12CC1OC(O2)C=O
Rotational constants A, B, C (GHz): 3.28632, 1.27743, 1.08045
Dipole moment mu (Debye): 3.6606
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1132.4527
Zero-point vibrational energy (Hartree): 0.133589
Internal energy at 0 K (Hartree): -458.946165
Internal energy at 298.15 K (Hartree): -458.937726
Enthalpy at 298.15 K (Hartree): -458.936782
Free energy at 298.15 K (Hartree): -458.979696
Heat capacity at 298.15 K (cal/mol K): 31.056
Atomization energy at 0 K (kcal/mol): -1675.2055565081
Atomization energy at 298.15 K (kcal/mol): -1685.019169759
Atomization enthalpy at 298.15 K (kcal/mol): -1694.502085767
Atomization free energy at 298.15 K (kcal/mol): -1559.850577038