Molecule SMILES: CC1=CC2(O)CC1(C)C2
Rotational constants A, B, C (GHz): 2.69559, 1.49404, 1.14564
Dipole moment mu (Debye): 1.5668
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1150.329
Zero-point vibrational energy (Hartree): 0.181089
Internal energy at 0 K (Hartree): -387.071497
Internal energy at 298.15 K (Hartree): -387.062495
Enthalpy at 298.15 K (Hartree): -387.061551
Free energy at 298.15 K (Hartree): -387.104252
Heat capacity at 298.15 K (cal/mol K): 35.869
Atomization energy at 0 K (kcal/mol): -2026.5189801941
Atomization energy at 298.15 K (kcal/mol): -2039.5347718721
Atomization enthalpy at 298.15 K (kcal/mol): -2051.3896719
Atomization free energy at 298.15 K (kcal/mol): -1884.44717754