Molecule SMILES: C1C2C=CC3OCC12O3
Rotational constants A, B, C (GHz): 2.58747, 2.29949, 1.6373
Dipole moment mu (Debye): 1.5814
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 859.447
Zero-point vibrational energy (Hartree): 0.138443
Internal energy at 0 K (Hartree): -421.790381
Internal energy at 298.15 K (Hartree): -421.784054
Enthalpy at 298.15 K (Hartree): -421.783109
Free energy at 298.15 K (Hartree): -421.820637
Heat capacity at 298.15 K (cal/mol K): 26.839
Atomization energy at 0 K (kcal/mol): -1714.1255472151
Atomization energy at 298.15 K (kcal/mol): -1725.2650869831
Atomization enthalpy at 298.15 K (kcal/mol): -1734.7473754821
Atomization free energy at 298.15 K (kcal/mol): -1596.971499442