Molecule SMILES: CC1C(C)C11CC(=O)O1
Rotational constants A, B, C (GHz): 3.12716, 1.08417, 0.99198
Dipole moment mu (Debye): 4.3381
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1279.256
Zero-point vibrational energy (Hartree): 0.157452
Internal energy at 0 K (Hartree): -423.045823
Internal energy at 298.15 K (Hartree): -423.036673
Enthalpy at 298.15 K (Hartree): -423.035729
Free energy at 298.15 K (Hartree): -423.079737
Heat capacity at 298.15 K (cal/mol K): 33.767
Atomization energy at 0 K (kcal/mol): -1874.0750812791
Atomization energy at 298.15 K (kcal/mol): -1885.2202686281
Atomization enthalpy at 298.15 K (kcal/mol): -1895.889176646
Atomization free energy at 298.15 K (kcal/mol): -1745.8454996561