Molecule SMILES: O1C2C=CC3OC2C13
Rotational constants A, B, C (GHz): 3.3472, 3.14991, 2.42039
Dipole moment mu (Debye): 0.1865
Isotropic polarizability alpha (Bohr^3): 59.98
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 628.5635
Zero-point vibrational energy (Hartree): 0.109361
Internal energy at 0 K (Hartree): -382.481118
Internal energy at 298.15 K (Hartree): -382.476037
Enthalpy at 298.15 K (Hartree): -382.475092
Free energy at 298.15 K (Hartree): -382.50994
Heat capacity at 298.15 K (cal/mol K): 21.657
Atomization energy at 0 K (kcal/mol): -1424.25090221
Atomization energy at 298.15 K (kcal/mol): -1433.506032451
Atomization enthalpy at 298.15 K (kcal/mol): -1441.209960444
Atomization free energy at 298.15 K (kcal/mol): -1328.695086708