Molecule SMILES: C1OC2CCC3CC12C3
Rotational constants A, B, C (GHz): 2.78545, 1.82144, 1.38982
Dipole moment mu (Debye): 1.8829
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 996.9892
Zero-point vibrational energy (Hartree): 0.186341
Internal energy at 0 K (Hartree): -387.060891
Internal energy at 298.15 K (Hartree): -387.054006
Enthalpy at 298.15 K (Hartree): -387.053061
Free energy at 298.15 K (Hartree): -387.091697
Heat capacity at 298.15 K (cal/mol K): 29.492
Atomization energy at 0 K (kcal/mol): -2019.8636197401
Atomization energy at 298.15 K (kcal/mol): -2034.207847971
Atomization enthalpy at 298.15 K (kcal/mol): -2046.06212049
Atomization free energy at 298.15 K (kcal/mol): -1876.568802045