Molecule SMILES: C1CC2C3C4OC4C2C13
Rotational constants A, B, C (GHz): 4.17786, 1.53663, 1.47726
Dipole moment mu (Debye): 1.9689
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3389
Electronic spatial extent r2 (Bohr^2): 945.0524
Zero-point vibrational energy (Hartree): 0.163227
Internal energy at 0 K (Hartree): -385.856222
Internal energy at 298.15 K (Hartree): -385.850174
Enthalpy at 298.15 K (Hartree): -385.84923
Free energy at 298.15 K (Hartree): -385.886249
Heat capacity at 298.15 K (cal/mol K): 26.562
Atomization energy at 0 K (kcal/mol): -1891.7746001331
Atomization energy at 298.15 K (kcal/mol): -1904.866947909
Atomization enthalpy at 298.15 K (kcal/mol): -1915.535855927
Atomization free energy at 298.15 K (kcal/mol): -1761.3619146991