Molecule SMILES: CC12C3OCC1C=CC23
Rotational constants A, B, C (GHz): 2.32607, 2.02176, 1.73117
Dipole moment mu (Debye): 1.4744
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 923.8089
Zero-point vibrational energy (Hartree): 0.161286
Internal energy at 0 K (Hartree): -385.885732
Internal energy at 298.15 K (Hartree): -385.878605
Enthalpy at 298.15 K (Hartree): -385.877661
Free energy at 298.15 K (Hartree): -385.916774
Heat capacity at 298.15 K (cal/mol K): 29.358
Atomization energy at 0 K (kcal/mol): -1910.2923907231
Atomization energy at 298.15 K (kcal/mol): -1922.707656288
Atomization enthalpy at 298.15 K (kcal/mol): -1933.376564306
Atomization free energy at 298.15 K (kcal/mol): -1780.516626924