Molecule SMILES: C1C2OC3C=CC2OC13
Rotational constants A, B, C (GHz): 2.88069, 2.27663, 1.97492
Dipole moment mu (Debye): 0.1885
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 789.3823
Zero-point vibrational energy (Hartree): 0.140009
Internal energy at 0 K (Hartree): -421.811109
Internal energy at 298.15 K (Hartree): -421.805548
Enthalpy at 298.15 K (Hartree): -421.804604
Free energy at 298.15 K (Hartree): -421.840596
Heat capacity at 298.15 K (cal/mol K): 24.988
Atomization energy at 0 K (kcal/mol): -1727.1325537671
Atomization energy at 298.15 K (kcal/mol): -1738.7527654291
Atomization enthalpy at 298.15 K (kcal/mol): -1748.235681437
Atomization free energy at 298.15 K (kcal/mol): -1609.4959515731