Molecule SMILES: CC12CC1(C)C(=O)C2O
Rotational constants A, B, C (GHz): 2.03073, 1.82686, 1.2298
Dipole moment mu (Debye): 3.0293
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 1088.9452
Zero-point vibrational energy (Hartree): 0.156994
Internal energy at 0 K (Hartree): -423.026589
Internal energy at 298.15 K (Hartree): -423.017131
Enthalpy at 298.15 K (Hartree): -423.016187
Free energy at 298.15 K (Hartree): -423.060471
Heat capacity at 298.15 K (cal/mol K): 35.062
Atomization energy at 0 K (kcal/mol): -1862.0055731731
Atomization energy at 298.15 K (kcal/mol): -1872.9574877501
Atomization enthalpy at 298.15 K (kcal/mol): -1883.626395768
Atomization free energy at 298.15 K (kcal/mol): -1733.7559112621