Molecule SMILES: C12CC34CC(O3)C4(C1)C2
Rotational constants A, B, C (GHz): 3.21358, 1.81565, 1.79676
Dipole moment mu (Debye): 1.9146
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 876.6124
Zero-point vibrational energy (Hartree): 0.161736
Internal energy at 0 K (Hartree): -385.776711
Internal energy at 298.15 K (Hartree): -385.770534
Enthalpy at 298.15 K (Hartree): -385.76959
Free energy at 298.15 K (Hartree): -385.806657
Heat capacity at 298.15 K (cal/mol K): 27.641
Atomization energy at 0 K (kcal/mol): -1841.880732034
Atomization energy at 298.15 K (kcal/mol): -1854.8921311491
Atomization enthalpy at 298.15 K (kcal/mol): -1865.561039167
Atomization free energy at 298.15 K (kcal/mol): -1711.417218371