Molecule SMILES: CC1C(C)C11COCO1
Rotational constants A, B, C (GHz): 2.69374, 1.22232, 1.15509
Dipole moment mu (Debye): 1.533
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1214.8617
Zero-point vibrational energy (Hartree): 0.181865
Internal energy at 0 K (Hartree): -424.212839
Internal energy at 298.15 K (Hartree): -424.203486
Enthalpy at 298.15 K (Hartree): -424.202542
Free energy at 298.15 K (Hartree): -424.247431
Heat capacity at 298.15 K (cal/mol K): 34.355
Atomization energy at 0 K (kcal/mol): -1978.536504509
Atomization energy at 298.15 K (kcal/mol): -1991.3314130191
Atomization enthalpy at 298.15 K (kcal/mol): -2003.186313047
Atomization free energy at 298.15 K (kcal/mol): -1837.3614122161