Molecule SMILES: CC1CCC23CC12CO3
Rotational constants A, B, C (GHz): 2.74655, 1.60656, 1.31506
Dipole moment mu (Debye): 1.8512
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1064.6605
Zero-point vibrational energy (Hartree): 0.184015
Internal energy at 0 K (Hartree): -387.051528
Internal energy at 298.15 K (Hartree): -387.043721
Enthalpy at 298.15 K (Hartree): -387.042777
Free energy at 298.15 K (Hartree): -387.083279
Heat capacity at 298.15 K (cal/mol K): 31.998
Atomization energy at 0 K (kcal/mol): -2013.9882529731
Atomization energy at 298.15 K (kcal/mol): -2027.7539179061
Atomization enthalpy at 298.15 K (kcal/mol): -2039.608817934
Atomization free energy at 298.15 K (kcal/mol): -1871.2864312831