Molecule SMILES: C1C2C=CC3(CCO3)C12
Rotational constants A, B, C (GHz): 3.50622, 1.43637, 1.27578
Dipole moment mu (Debye): 1.6037
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1051.4407
Zero-point vibrational energy (Hartree): 0.160818
Internal energy at 0 K (Hartree): -385.866711
Internal energy at 298.15 K (Hartree): -385.859297
Enthalpy at 298.15 K (Hartree): -385.858353
Free energy at 298.15 K (Hartree): -385.898889
Heat capacity at 298.15 K (cal/mol K): 29.521
Atomization energy at 0 K (kcal/mol): -1898.3565420341
Atomization energy at 298.15 K (kcal/mol): -1910.5917125161
Atomization enthalpy at 298.15 K (kcal/mol): -1921.260620534
Atomization free energy at 298.15 K (kcal/mol): -1769.2936284591