Molecule SMILES: CC12C(CO)C1C1CC21
Rotational constants A, B, C (GHz): 2.37429, 1.36946, 1.0536
Dipole moment mu (Debye): 1.1363
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1230.226
Zero-point vibrational energy (Hartree): 0.181689
Internal energy at 0 K (Hartree): -387.004578
Internal energy at 298.15 K (Hartree): -386.995636
Enthalpy at 298.15 K (Hartree): -386.994692
Free energy at 298.15 K (Hartree): -387.038004
Heat capacity at 298.15 K (cal/mol K): 34.875
Atomization energy at 0 K (kcal/mol): -1984.526705423
Atomization energy at 298.15 K (kcal/mol): -1997.580147641
Atomization enthalpy at 298.15 K (kcal/mol): -2009.435047669
Atomization free energy at 298.15 K (kcal/mol): -1842.875961308