Molecule SMILES: C1OC23CC4C(CC124)C3
Rotational constants A, B, C (GHz): 2.86576, 2.02773, 1.83506
Dipole moment mu (Debye): 1.7252
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 861.1206
Zero-point vibrational energy (Hartree): 0.162252
Internal energy at 0 K (Hartree): -385.803856
Internal energy at 298.15 K (Hartree): -385.797715
Enthalpy at 298.15 K (Hartree): -385.796771
Free energy at 298.15 K (Hartree): -385.833803
Heat capacity at 298.15 K (cal/mol K): 27.246
Atomization energy at 0 K (kcal/mol): -1858.914463839
Atomization energy at 298.15 K (kcal/mol): -1871.948453278
Atomization enthalpy at 298.15 K (kcal/mol): -1882.617361296
Atomization free energy at 298.15 K (kcal/mol): -1728.4515776851