Molecule SMILES: CC1C(C)C11CC(=O)C1
Rotational constants A, B, C (GHz): 2.96756, 1.04131, 0.9734
Dipole moment mu (Debye): 2.9905
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1336.2579
Zero-point vibrational energy (Hartree): 0.179939
Internal energy at 0 K (Hartree): -387.092631
Internal energy at 298.15 K (Hartree): -387.082996
Enthalpy at 298.15 K (Hartree): -387.082052
Free energy at 298.15 K (Hartree): -387.127405
Heat capacity at 298.15 K (cal/mol K): 35.978
Atomization energy at 0 K (kcal/mol): -2039.7807554
Atomization energy at 298.15 K (kcal/mol): -2052.3993338811
Atomization enthalpy at 298.15 K (kcal/mol): -2064.254233909
Atomization free energy at 298.15 K (kcal/mol): -1898.9758934171