Molecule SMILES: CC1C2CC1C(=O)OC2
Rotational constants A, B, C (GHz): 2.71727, 1.54373, 1.2549
Dipole moment mu (Debye): 4.6259
Isotropic polarizability alpha (Bohr^3): 75.0
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1065.4213
Zero-point vibrational energy (Hartree): 0.161279
Internal energy at 0 K (Hartree): -423.061101
Internal energy at 298.15 K (Hartree): -423.05342
Enthalpy at 298.15 K (Hartree): -423.052476
Free energy at 298.15 K (Hartree): -423.093076
Heat capacity at 298.15 K (cal/mol K): 30.157
Atomization energy at 0 K (kcal/mol): -1883.6621637811
Atomization energy at 298.15 K (kcal/mol): -1895.7291618511
Atomization enthalpy at 298.15 K (kcal/mol): -1906.3980698691
Atomization free energy at 298.15 K (kcal/mol): -1754.2158422071