Molecule SMILES: C1CC23CC4OC12CC34
Rotational constants A, B, C (GHz): 2.85689, 2.04482, 1.86331
Dipole moment mu (Debye): 1.4886
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 859.6176
Zero-point vibrational energy (Hartree): 0.16165
Internal energy at 0 K (Hartree): -385.805732
Internal energy at 298.15 K (Hartree): -385.799489
Enthalpy at 298.15 K (Hartree): -385.798545
Free energy at 298.15 K (Hartree): -385.835753
Heat capacity at 298.15 K (cal/mol K): 27.673
Atomization energy at 0 K (kcal/mol): -1860.091670723
Atomization energy at 298.15 K (kcal/mol): -1873.0616542441
Atomization enthalpy at 298.15 K (kcal/mol): -1883.730562262
Atomization free energy at 298.15 K (kcal/mol): -1729.6752202351