Molecule SMILES: C1OC11CC2CC=CC12
Rotational constants A, B, C (GHz): 3.60691, 1.36854, 1.16504
Dipole moment mu (Debye): 1.8012
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1090.906
Zero-point vibrational energy (Hartree): 0.160504
Internal energy at 0 K (Hartree): -385.869262
Internal energy at 298.15 K (Hartree): -385.861889
Enthalpy at 298.15 K (Hartree): -385.860945
Free energy at 298.15 K (Hartree): -385.901353
Heat capacity at 298.15 K (cal/mol K): 29.505
Atomization energy at 0 K (kcal/mol): -1899.957317493
Atomization energy at 298.15 K (kcal/mol): -1912.2182158441
Atomization enthalpy at 298.15 K (kcal/mol): -1922.887123862
Atomization free energy at 298.15 K (kcal/mol): -1770.839810635