Molecule SMILES: CC12C3CC1C(CO)C23
Rotational constants A, B, C (GHz): 2.77714, 1.29703, 1.12211
Dipole moment mu (Debye): 1.5898
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1194.4733
Zero-point vibrational energy (Hartree): 0.182682
Internal energy at 0 K (Hartree): -387.038554
Internal energy at 298.15 K (Hartree): -387.029907
Enthalpy at 298.15 K (Hartree): -387.028962
Free energy at 298.15 K (Hartree): -387.071654
Heat capacity at 298.15 K (cal/mol K): 33.565
Atomization energy at 0 K (kcal/mol): -2005.846951207
Atomization energy at 298.15 K (kcal/mol): -2019.0855085801
Atomization enthalpy at 298.15 K (kcal/mol): -2030.939781099
Atomization free energy at 298.15 K (kcal/mol): -1863.9916391581