Molecule SMILES: C1OC23C4OC2C4C3=C1
Rotational constants A, B, C (GHz): 4.32966, 1.62332, 1.36491
Dipole moment mu (Debye): 2.5685
Isotropic polarizability alpha (Bohr^3): 71.48
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 909.3994
Zero-point vibrational energy (Hartree): 0.112894
Internal energy at 0 K (Hartree): -420.489251
Internal energy at 298.15 K (Hartree): -420.483075
Enthalpy at 298.15 K (Hartree): -420.482131
Free energy at 298.15 K (Hartree): -420.519629
Heat capacity at 298.15 K (cal/mol K): 25.365
Atomization energy at 0 K (kcal/mol): -1525.5063819591
Atomization energy at 298.15 K (kcal/mol): -1534.963570098
Atomization enthalpy at 298.15 K (kcal/mol): -1543.260494096
Atomization free energy at 298.15 K (kcal/mol): -1421.7998520561