Molecule SMILES: CC1=CCC23CCC12O3
Rotational constants A, B, C (GHz): 2.77004, 1.70739, 1.31637
Dipole moment mu (Debye): 1.9934
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1036.3588
Zero-point vibrational energy (Hartree): 0.159475
Internal energy at 0 K (Hartree): -385.8554
Internal energy at 298.15 K (Hartree): -385.847668
Enthalpy at 298.15 K (Hartree): -385.846724
Free energy at 298.15 K (Hartree): -385.887145
Heat capacity at 298.15 K (cal/mol K): 30.953
Atomization energy at 0 K (kcal/mol): -1891.258787735
Atomization energy at 298.15 K (kcal/mol): -1903.2944103551
Atomization enthalpy at 298.15 K (kcal/mol): -1913.963318373
Atomization free energy at 298.15 K (kcal/mol): -1761.924162763