Molecule SMILES: C1OCC2=CC3OC3C12
Rotational constants A, B, C (GHz): 3.64364, 1.54622, 1.24066
Dipole moment mu (Debye): 1.9668
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 992.0387
Zero-point vibrational energy (Hartree): 0.138342
Internal energy at 0 K (Hartree): -421.802766
Internal energy at 298.15 K (Hartree): -421.796054
Enthalpy at 298.15 K (Hartree): -421.79511
Free energy at 298.15 K (Hartree): -421.833936
Heat capacity at 298.15 K (cal/mol K): 26.732
Atomization energy at 0 K (kcal/mol): -1721.8972461801
Atomization energy at 298.15 K (kcal/mol): -1732.7951949831
Atomization enthalpy at 298.15 K (kcal/mol): -1742.2781109911
Atomization free energy at 298.15 K (kcal/mol): -1605.3167416331