Molecule SMILES: O=CC12CC(C1)O2
Rotational constants A, B, C (GHz): 5.93688, 2.13799, 2.09202
Dipole moment mu (Debye): 2.2231
Isotropic polarizability alpha (Bohr^3): 54.87
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.2091
Electronic spatial extent r2 (Bohr^2): 652.3392
Zero-point vibrational energy (Hartree): 0.100545
Internal energy at 0 K (Hartree): -344.385047
Internal energy at 298.15 K (Hartree): -344.378878
Enthalpy at 298.15 K (Hartree): -344.377934
Free energy at 298.15 K (Hartree): -344.416181
Heat capacity at 298.15 K (cal/mol K): 22.114
Atomization energy at 0 K (kcal/mol): -1267.813536019
Atomization energy at 298.15 K (kcal/mol): -1275.496756215
Atomization enthalpy at 298.15 K (kcal/mol): -1282.608943221
Atomization free energy at 298.15 K (kcal/mol): -1182.83563973