Molecule SMILES: CC12CC3C(C1)C3(O)C2
Rotational constants A, B, C (GHz): 3.20018, 1.4589, 1.37701
Dipole moment mu (Debye): 1.3569
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1047.9644
Zero-point vibrational energy (Hartree): 0.184313
Internal energy at 0 K (Hartree): -387.107058
Internal energy at 298.15 K (Hartree): -387.099353
Enthalpy at 298.15 K (Hartree): -387.098409
Free energy at 298.15 K (Hartree): -387.138371
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -2048.8338277431
Atomization energy at 298.15 K (kcal/mol): -2062.6634985941
Atomization enthalpy at 298.15 K (kcal/mol): -2074.518398622
Atomization free energy at 298.15 K (kcal/mol): -1905.8571571111