Molecule SMILES: CC1C2CCC3OC2C13
Rotational constants A, B, C (GHz): 2.70209, 1.76673, 1.58396
Dipole moment mu (Debye): 1.6735
Isotropic polarizability alpha (Bohr^3): 79.92
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 973.1
Zero-point vibrational energy (Hartree): 0.185682
Internal energy at 0 K (Hartree): -387.067419
Internal energy at 298.15 K (Hartree): -387.060215
Enthalpy at 298.15 K (Hartree): -387.059271
Free energy at 298.15 K (Hartree): -387.098576
Heat capacity at 298.15 K (cal/mol K): 30.149
Atomization energy at 0 K (kcal/mol): -2023.959998492
Atomization energy at 298.15 K (kcal/mol): -2038.1040513521
Atomization enthalpy at 298.15 K (kcal/mol): -2049.95895138
Atomization free energy at 298.15 K (kcal/mol): -1880.8854364561