Molecule SMILES: CC1C2OC3C2CCC13
Rotational constants A, B, C (GHz): 2.72933, 1.8274, 1.47781
Dipole moment mu (Debye): 1.7832
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 988.9098
Zero-point vibrational energy (Hartree): 0.186061
Internal energy at 0 K (Hartree): -387.086274
Internal energy at 298.15 K (Hartree): -387.079242
Enthalpy at 298.15 K (Hartree): -387.078298
Free energy at 298.15 K (Hartree): -387.117243
Heat capacity at 298.15 K (cal/mol K): 29.766
Atomization energy at 0 K (kcal/mol): -2035.7916806871
Atomization energy at 298.15 K (kcal/mol): -2050.0436650951
Atomization enthalpy at 298.15 K (kcal/mol): -2061.898565123
Atomization free energy at 298.15 K (kcal/mol): -1892.599146959