Molecule SMILES: CC1C2CC(O)C(=O)C12
Rotational constants A, B, C (GHz): 2.23791, 1.60235, 1.41884
Dipole moment mu (Debye): 2.5574
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1039.28
Zero-point vibrational energy (Hartree): 0.15978
Internal energy at 0 K (Hartree): -423.044179
Internal energy at 298.15 K (Hartree): -423.035807
Enthalpy at 298.15 K (Hartree): -423.034863
Free energy at 298.15 K (Hartree): -423.077261
Heat capacity at 298.15 K (cal/mol K): 32.309
Atomization energy at 0 K (kcal/mol): -1873.0434564831
Atomization energy at 298.15 K (kcal/mol): -1884.676845834
Atomization enthalpy at 298.15 K (kcal/mol): -1895.345753852
Atomization free energy at 298.15 K (kcal/mol): -1744.2917873721