Molecule SMILES: CC1C2C(C)C(=O)C12O
Rotational constants A, B, C (GHz): 2.01542, 1.63178, 1.25119
Dipole moment mu (Debye): 3.0186
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1115.8238
Zero-point vibrational energy (Hartree): 0.156881
Internal energy at 0 K (Hartree): -423.013868
Internal energy at 298.15 K (Hartree): -423.00436
Enthalpy at 298.15 K (Hartree): -423.003416
Free energy at 298.15 K (Hartree): -423.047762
Heat capacity at 298.15 K (cal/mol K): 35.141
Atomization energy at 0 K (kcal/mol): -1854.0230311841
Atomization energy at 298.15 K (kcal/mol): -1864.9435703111
Atomization enthalpy at 298.15 K (kcal/mol): -1875.6124783291
Atomization free energy at 298.15 K (kcal/mol): -1725.7808993811