Molecule SMILES: C1C2CC3(COCO3)C12
Rotational constants A, B, C (GHz): 3.96126, 1.29214, 1.18926
Dipole moment mu (Debye): 1.3852
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1090.0026
Zero-point vibrational energy (Hartree): 0.160652
Internal energy at 0 K (Hartree): -422.994164
Internal energy at 298.15 K (Hartree): -422.986635
Enthalpy at 298.15 K (Hartree): -422.98569
Free energy at 298.15 K (Hartree): -423.026762
Heat capacity at 298.15 K (cal/mol K): 29.284
Atomization energy at 0 K (kcal/mol): -1841.6585938481
Atomization energy at 298.15 K (kcal/mol): -1853.820973286
Atomization enthalpy at 298.15 K (kcal/mol): -1864.489253795
Atomization free energy at 298.15 K (kcal/mol): -1712.6032103811