Molecule SMILES: CC(=O)OC12CC(C1)C2
Rotational constants A, B, C (GHz): 3.97794, 1.11993, 1.02503
Dipole moment mu (Debye): 1.5644
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1231.794
Zero-point vibrational energy (Hartree): 0.158699
Internal energy at 0 K (Hartree): -423.019486
Internal energy at 298.15 K (Hartree): -423.011032
Enthalpy at 298.15 K (Hartree): -423.010088
Free energy at 298.15 K (Hartree): -423.053418
Heat capacity at 298.15 K (cal/mol K): 31.574
Atomization energy at 0 K (kcal/mol): -1857.548376746
Atomization energy at 298.15 K (kcal/mol): -1869.130310359
Atomization enthalpy at 298.15 K (kcal/mol): -1879.799218377
Atomization free energy at 298.15 K (kcal/mol): -1729.330090285