Molecule SMILES: CC1CC2CC(O)C12
Rotational constants A, B, C (GHz): 2.76301, 2.17445, 1.52713
Dipole moment mu (Debye): 1.6584
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 909.3714
Zero-point vibrational energy (Hartree): 0.177959
Internal energy at 0 K (Hartree): -348.974936
Internal energy at 298.15 K (Hartree): -348.967166
Enthalpy at 298.15 K (Hartree): -348.966221
Free energy at 298.15 K (Hartree): -349.006721
Heat capacity at 298.15 K (cal/mol K): 30.712
Atomization energy at 0 K (kcal/mol): -1869.7741345931
Atomization energy at 298.15 K (kcal/mol): -1882.6738371061
Atomization enthalpy at 298.15 K (kcal/mol): -1893.935741129
Atomization free energy at 298.15 K (kcal/mol): -1736.2207666141