Molecule SMILES: C1C2CCCC3(CO3)C12
Rotational constants A, B, C (GHz): 2.67306, 1.56902, 1.1848
Dipole moment mu (Debye): 2.0699
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1109.3422
Zero-point vibrational energy (Hartree): 0.184953
Internal energy at 0 K (Hartree): -387.075915
Internal energy at 298.15 K (Hartree): -387.068219
Enthalpy at 298.15 K (Hartree): -387.067275
Free energy at 298.15 K (Hartree): -387.107883
Heat capacity at 298.15 K (cal/mol K): 31.464
Atomization energy at 0 K (kcal/mol): -2029.2913149561
Atomization energy at 298.15 K (kcal/mol): -2043.1266333881
Atomization enthalpy at 298.15 K (kcal/mol): -2054.981533416
Atomization free energy at 298.15 K (kcal/mol): -1886.7256627191