Molecule SMILES: CC1=CC(=O)C2(C)CC12
Rotational constants A, B, C (GHz): 2.67163, 1.49911, 1.10904
Dipole moment mu (Debye): 3.9481
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1150.4977
Zero-point vibrational energy (Hartree): 0.158718
Internal energy at 0 K (Hartree): -385.928441
Internal energy at 298.15 K (Hartree): -385.919755
Enthalpy at 298.15 K (Hartree): -385.918811
Free energy at 298.15 K (Hartree): -385.961418
Heat capacity at 298.15 K (cal/mol K): 33.043
Atomization energy at 0 K (kcal/mol): -1937.0926726041
Atomization energy at 298.15 K (kcal/mol): -1948.5296516381
Atomization enthalpy at 298.15 K (kcal/mol): -1959.198559656
Atomization free energy at 298.15 K (kcal/mol): -1808.53113872