Molecule SMILES: C1C2CC3CC(CO3)C12
Rotational constants A, B, C (GHz): 2.53384, 1.93251, 1.66186
Dipole moment mu (Debye): 1.5866
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 941.5838
Zero-point vibrational energy (Hartree): 0.187515
Internal energy at 0 K (Hartree): -387.096256
Internal energy at 298.15 K (Hartree): -387.089543
Enthalpy at 298.15 K (Hartree): -387.088599
Free energy at 298.15 K (Hartree): -387.126896
Heat capacity at 298.15 K (cal/mol K): 29.02
Atomization energy at 0 K (kcal/mol): -2042.055475525
Atomization energy at 298.15 K (kcal/mol): -2056.5076353041
Atomization enthalpy at 298.15 K (kcal/mol): -2068.362535332
Atomization free energy at 298.15 K (kcal/mol): -1898.6564913361