Molecule SMILES: C1C23CC=CC12CO3
Rotational constants A, B, C (GHz): 3.78835, 2.32988, 2.11716
Dipole moment mu (Debye): 1.562
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 720.9277
Zero-point vibrational energy (Hartree): 0.132286
Internal energy at 0 K (Hartree): -346.549566
Internal energy at 298.15 K (Hartree): -346.543587
Enthalpy at 298.15 K (Hartree): -346.542643
Free energy at 298.15 K (Hartree): -346.57919
Heat capacity at 298.15 K (cal/mol K): 24.706
Atomization energy at 0 K (kcal/mol): -1603.5358710911
Atomization energy at 298.15 K (kcal/mol): -1614.0052312471
Atomization enthalpy at 298.15 K (kcal/mol): -1622.895778759
Atomization free energy at 298.15 K (kcal/mol): -1495.368379707