Molecule SMILES: C(C1CO1)C1=COC=C1
Rotational constants A, B, C (GHz): 5.08516, 0.91486, 0.81155
Dipole moment mu (Debye): 1.7505
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1371.9125
Zero-point vibrational energy (Hartree): 0.136712
Internal energy at 0 K (Hartree): -421.827452
Internal energy at 298.15 K (Hartree): -421.819636
Enthalpy at 298.15 K (Hartree): -421.818692
Free energy at 298.15 K (Hartree): -421.860935
Heat capacity at 298.15 K (cal/mol K): 28.912
Atomization energy at 0 K (kcal/mol): -1737.3879333541
Atomization energy at 298.15 K (kcal/mol): -1747.593112221
Atomization enthalpy at 298.15 K (kcal/mol): -1757.076028229
Atomization free energy at 298.15 K (kcal/mol): -1622.258857124