Molecule SMILES: C1CC23C1OC1C2CC31
Rotational constants A, B, C (GHz): 3.06733, 1.97737, 1.48948
Dipole moment mu (Debye): 1.5143
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 921.3476
Zero-point vibrational energy (Hartree): 0.161861
Internal energy at 0 K (Hartree): -385.805432
Internal energy at 298.15 K (Hartree): -385.799126
Enthalpy at 298.15 K (Hartree): -385.798182
Free energy at 298.15 K (Hartree): -385.835667
Heat capacity at 298.15 K (cal/mol K): 27.473
Atomization energy at 0 K (kcal/mol): -1859.903418023
Atomization energy at 298.15 K (kcal/mol): -1872.8338684771
Atomization enthalpy at 298.15 K (kcal/mol): -1883.502776495
Atomization free energy at 298.15 K (kcal/mol): -1729.621254461