Molecule SMILES: CC1C2C(O)C2C11CC1
Rotational constants A, B, C (GHz): 2.24607, 1.60124, 1.39855
Dipole moment mu (Debye): 1.7075
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1076.5346
Zero-point vibrational energy (Hartree): 0.182038
Internal energy at 0 K (Hartree): -387.041332
Internal energy at 298.15 K (Hartree): -387.032547
Enthalpy at 298.15 K (Hartree): -387.031603
Free energy at 298.15 K (Hartree): -387.074134
Heat capacity at 298.15 K (cal/mol K): 34.731
Atomization energy at 0 K (kcal/mol): -2007.5901712091
Atomization energy at 298.15 K (kcal/mol): -2020.7421323401
Atomization enthalpy at 298.15 K (kcal/mol): -2032.597032368
Atomization free energy at 298.15 K (kcal/mol): -1865.5478614781