Molecule SMILES: COCCc1ccco1
Rotational constants A, B, C (GHz): 5.60314, 0.69949, 0.66255
Dipole moment mu (Debye): 0.9751
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1714.4152
Zero-point vibrational energy (Hartree): 0.159095
Internal energy at 0 K (Hartree): -423.045711
Internal energy at 298.15 K (Hartree): -423.036645
Enthalpy at 298.15 K (Hartree): -423.035701
Free energy at 298.15 K (Hartree): -423.080925
Heat capacity at 298.15 K (cal/mol K): 32.134
Atomization energy at 0 K (kcal/mol): -1874.0048002711
Atomization energy at 298.15 K (kcal/mol): -1885.2026983761
Atomization enthalpy at 298.15 K (kcal/mol): -1895.871606394
Atomization free energy at 298.15 K (kcal/mol): -1746.5909803481