Molecule SMILES: C1OC2C3OC2C3C=C1
Rotational constants A, B, C (GHz): 3.24391, 1.75531, 1.34282
Dipole moment mu (Debye): 2.0621
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 945.5839
Zero-point vibrational energy (Hartree): 0.137829
Internal energy at 0 K (Hartree): -421.743854
Internal energy at 298.15 K (Hartree): -421.73727
Enthalpy at 298.15 K (Hartree): -421.736326
Free energy at 298.15 K (Hartree): -421.774655
Heat capacity at 298.15 K (cal/mol K): 26.939
Atomization energy at 0 K (kcal/mol): -1684.9294359721
Atomization energy at 298.15 K (kcal/mol): -1695.907705927
Atomization enthalpy at 298.15 K (kcal/mol): -1705.390621935
Atomization free energy at 298.15 K (kcal/mol): -1568.117380604