Molecule SMILES: C1C=CC2(CO1)COC2
Rotational constants A, B, C (GHz): 3.58302, 1.2625, 1.11574
Dipole moment mu (Debye): 2.2473
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1132.1568
Zero-point vibrational energy (Hartree): 0.160823
Internal energy at 0 K (Hartree): -423.00248
Internal energy at 298.15 K (Hartree): -422.994747
Enthalpy at 298.15 K (Hartree): -422.993802
Free energy at 298.15 K (Hartree): -423.034993
Heat capacity at 298.15 K (cal/mol K): 29.748
Atomization energy at 0 K (kcal/mol): -1846.876958692
Atomization energy at 298.15 K (kcal/mol): -1858.911326294
Atomization enthalpy at 298.15 K (kcal/mol): -1869.579606803
Atomization free energy at 298.15 K (kcal/mol): -1717.7682369601