Molecule SMILES: CC1CC23CC(O)(C2)C13
Rotational constants A, B, C (GHz): 2.86086, 1.44393, 1.19777
Dipole moment mu (Debye): 1.2093
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1126.2948
Zero-point vibrational energy (Hartree): 0.182322
Internal energy at 0 K (Hartree): -386.975817
Internal energy at 298.15 K (Hartree): -386.967509
Enthalpy at 298.15 K (Hartree): -386.966565
Free energy at 298.15 K (Hartree): -387.00803
Heat capacity at 298.15 K (cal/mol K): 33.839
Atomization energy at 0 K (kcal/mol): -1966.4789190741
Atomization energy at 298.15 K (kcal/mol): -1979.9302019981
Atomization enthalpy at 298.15 K (kcal/mol): -1991.785102026
Atomization free energy at 298.15 K (kcal/mol): -1824.0670065421