Molecule SMILES: C1CC23OC4CC2CC134
Rotational constants A, B, C (GHz): 3.07355, 2.07298, 1.75105
Dipole moment mu (Debye): 1.5797
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 862.3567
Zero-point vibrational energy (Hartree): 0.162126
Internal energy at 0 K (Hartree): -385.798617
Internal energy at 298.15 K (Hartree): -385.792418
Enthalpy at 298.15 K (Hartree): -385.791474
Free energy at 298.15 K (Hartree): -385.828593
Heat capacity at 298.15 K (cal/mol K): 27.46
Atomization energy at 0 K (kcal/mol): -1855.626944188
Atomization energy at 298.15 K (kcal/mol): -1868.624538105
Atomization enthalpy at 298.15 K (kcal/mol): -1879.293446123
Atomization free energy at 298.15 K (kcal/mol): -1725.182255795