Molecule SMILES: CC1=CCOCC=C1
Rotational constants A, B, C (GHz): 3.58234, 1.78843, 1.2748
Dipole moment mu (Debye): 1.1674
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 980.0323
Zero-point vibrational energy (Hartree): 0.154615
Internal energy at 0 K (Hartree): -347.808256
Internal energy at 298.15 K (Hartree): -347.800646
Enthalpy at 298.15 K (Hartree): -347.799702
Free energy at 298.15 K (Hartree): -347.840049
Heat capacity at 298.15 K (cal/mol K): 28.963
Atomization energy at 0 K (kcal/mol): -1765.523554387
Atomization energy at 298.15 K (kcal/mol): -1776.746552852
Atomization enthalpy at 298.15 K (kcal/mol): -1786.823092374
Atomization free energy at 298.15 K (kcal/mol): -1645.3461682521