Molecule SMILES: C1CC23C4CC2C(O4)C13
Rotational constants A, B, C (GHz): 3.39876, 1.83104, 1.58303
Dipole moment mu (Debye): 1.7866
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 905.575
Zero-point vibrational energy (Hartree): 0.16232
Internal energy at 0 K (Hartree): -385.804997
Internal energy at 298.15 K (Hartree): -385.798852
Enthalpy at 298.15 K (Hartree): -385.797908
Free energy at 298.15 K (Hartree): -385.835045
Heat capacity at 298.15 K (cal/mol K): 27.103
Atomization energy at 0 K (kcal/mol): -1859.6304516081
Atomization energy at 298.15 K (kcal/mol): -1872.6619310111
Atomization enthalpy at 298.15 K (kcal/mol): -1883.330839029
Atomization free energy at 298.15 K (kcal/mol): -1729.2309438631