Molecule SMILES: CC1C2CC(O)C12C=O
Rotational constants A, B, C (GHz): 2.15457, 1.46511, 1.25025
Dipole moment mu (Debye): 2.2776
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2247
Electronic spatial extent r2 (Bohr^2): 1121.948
Zero-point vibrational energy (Hartree): 0.158025
Internal energy at 0 K (Hartree): -423.012242
Internal energy at 298.15 K (Hartree): -423.00323
Enthalpy at 298.15 K (Hartree): -423.002285
Free energy at 298.15 K (Hartree): -423.045754
Heat capacity at 298.15 K (cal/mol K): 33.742
Atomization energy at 0 K (kcal/mol): -1853.0027015501
Atomization energy at 298.15 K (kcal/mol): -1864.234485141
Atomization enthalpy at 298.15 K (kcal/mol): -1874.90276565
Atomization free energy at 298.15 K (kcal/mol): -1724.520861309