Molecule SMILES: CC1C2CC3CC1C23O
Rotational constants A, B, C (GHz): 2.55409, 1.57276, 1.51355
Dipole moment mu (Debye): 1.1744
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1032.592
Zero-point vibrational energy (Hartree): 0.183417
Internal energy at 0 K (Hartree): -387.052914
Internal energy at 298.15 K (Hartree): -387.044886
Enthalpy at 298.15 K (Hartree): -387.043942
Free energy at 298.15 K (Hartree): -387.084768
Heat capacity at 298.15 K (cal/mol K): 32.827
Atomization energy at 0 K (kcal/mol): -2014.8579804471
Atomization energy at 298.15 K (kcal/mol): -2028.4849658911
Atomization enthalpy at 298.15 K (kcal/mol): -2040.339865919
Atomization free energy at 298.15 K (kcal/mol): -1872.2207921841