Molecule SMILES: C1CC23OC4CC2C1C34
Rotational constants A, B, C (GHz): 3.36237, 1.97567, 1.65805
Dipole moment mu (Debye): 1.7141
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 873.1867
Zero-point vibrational energy (Hartree): 0.16336
Internal energy at 0 K (Hartree): -385.840699
Internal energy at 298.15 K (Hartree): -385.834786
Enthalpy at 298.15 K (Hartree): -385.833842
Free energy at 298.15 K (Hartree): -385.870501
Heat capacity at 298.15 K (cal/mol K): 26.427
Atomization energy at 0 K (kcal/mol): -1882.033777926
Atomization energy at 298.15 K (kcal/mol): -1895.210839417
Atomization enthalpy at 298.15 K (kcal/mol): -1905.879747435
Atomization free energy at 298.15 K (kcal/mol): -1751.479902967