Molecule SMILES: C1C2CC3OCC3=CC12
Rotational constants A, B, C (GHz): 3.61727, 1.44277, 1.1517
Dipole moment mu (Debye): 1.6914
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1079.1057
Zero-point vibrational energy (Hartree): 0.161897
Internal energy at 0 K (Hartree): -385.861276
Internal energy at 298.15 K (Hartree): -385.854215
Enthalpy at 298.15 K (Hartree): -385.853271
Free energy at 298.15 K (Hartree): -385.89257
Heat capacity at 298.15 K (cal/mol K): 28.897
Atomization energy at 0 K (kcal/mol): -1894.946030619
Atomization energy at 298.15 K (kcal/mol): -1907.4027117781
Atomization enthalpy at 298.15 K (kcal/mol): -1918.071619796
Atomization free energy at 298.15 K (kcal/mol): -1765.328399088