Molecule SMILES: C1C=CC2OC3C1C23
Rotational constants A, B, C (GHz): 3.54109, 2.71568, 2.01814
Dipole moment mu (Debye): 1.7485
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 711.2622
Zero-point vibrational energy (Hartree): 0.133092
Internal energy at 0 K (Hartree): -346.567458
Internal energy at 298.15 K (Hartree): -346.561713
Enthalpy at 298.15 K (Hartree): -346.560769
Free energy at 298.15 K (Hartree): -346.596981
Heat capacity at 298.15 K (cal/mol K): 23.891
Atomization energy at 0 K (kcal/mol): -1614.763262119
Atomization energy at 298.15 K (kcal/mol): -1625.3794593811
Atomization enthalpy at 298.15 K (kcal/mol): -1634.270006893
Atomization free energy at 298.15 K (kcal/mol): -1506.5323923261