Molecule SMILES: CC1CC11COC(=O)C1
Rotational constants A, B, C (GHz): 4.07339, 1.04173, 0.94462
Dipole moment mu (Debye): 4.6237
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1281.0389
Zero-point vibrational energy (Hartree): 0.159544
Internal energy at 0 K (Hartree): -423.065065
Internal energy at 298.15 K (Hartree): -423.056647
Enthalpy at 298.15 K (Hartree): -423.055703
Free energy at 298.15 K (Hartree): -423.098314
Heat capacity at 298.15 K (cal/mol K): 31.854
Atomization energy at 0 K (kcal/mol): -1886.1496094571
Atomization energy at 298.15 K (kcal/mol): -1897.7541333941
Atomization enthalpy at 298.15 K (kcal/mol): -1908.423041412
Atomization free energy at 298.15 K (kcal/mol): -1757.5027343491