Molecule SMILES: CC1CCC11CC(=O)O1
Rotational constants A, B, C (GHz): 3.14947, 1.2116, 1.03729
Dipole moment mu (Debye): 4.2768
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1204.8236
Zero-point vibrational energy (Hartree): 0.158849
Internal energy at 0 K (Hartree): -423.055599
Internal energy at 298.15 K (Hartree): -423.047232
Enthalpy at 298.15 K (Hartree): -423.046288
Free energy at 298.15 K (Hartree): -423.088712
Heat capacity at 298.15 K (cal/mol K): 32.001
Atomization energy at 0 K (kcal/mol): -1880.2096092631
Atomization energy at 298.15 K (kcal/mol): -1891.8461361591
Atomization enthalpy at 298.15 K (kcal/mol): -1902.515044177
Atomization free energy at 298.15 K (kcal/mol): -1751.4773929311