Molecule SMILES: COC1CC=CC11CO1
Rotational constants A, B, C (GHz): 2.30388, 1.61529, 1.05223
Dipole moment mu (Debye): 2.1015
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1166.7748
Zero-point vibrational energy (Hartree): 0.158643
Internal energy at 0 K (Hartree): -423.003069
Internal energy at 298.15 K (Hartree): -422.994544
Enthalpy at 298.15 K (Hartree): -422.9936
Free energy at 298.15 K (Hartree): -423.036593
Heat capacity at 298.15 K (cal/mol K): 31.995
Atomization energy at 0 K (kcal/mol): -1847.2465614931
Atomization energy at 298.15 K (kcal/mol): -1858.7839419671
Atomization enthalpy at 298.15 K (kcal/mol): -1869.452849985
Atomization free energy at 298.15 K (kcal/mol): -1718.77225136