Molecule SMILES: C1C2CC34CC(O3)C4C12
Rotational constants A, B, C (GHz): 3.49974, 1.70933, 1.54948
Dipole moment mu (Debye): 1.782
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 926.6434
Zero-point vibrational energy (Hartree): 0.161683
Internal energy at 0 K (Hartree): -385.8008
Internal energy at 298.15 K (Hartree): -385.794414
Enthalpy at 298.15 K (Hartree): -385.79347
Free energy at 298.15 K (Hartree): -385.831019
Heat capacity at 298.15 K (cal/mol K): 28.034
Atomization energy at 0 K (kcal/mol): -1856.996796335
Atomization energy at 298.15 K (kcal/mol): -1869.8770460691
Atomization enthalpy at 298.15 K (kcal/mol): -1880.545954087
Atomization free energy at 298.15 K (kcal/mol): -1726.7045926291