Molecule SMILES: COC1C2C3C=CC2C13
Rotational constants A, B, C (GHz): 5.08984, 1.14559, 1.09342
Dipole moment mu (Debye): 1.0352
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1162.0837
Zero-point vibrational energy (Hartree): 0.160072
Internal energy at 0 K (Hartree): -385.819726
Internal energy at 298.15 K (Hartree): -385.812298
Enthalpy at 298.15 K (Hartree): -385.811354
Free energy at 298.15 K (Hartree): -385.851676
Heat capacity at 298.15 K (cal/mol K): 29.564
Atomization energy at 0 K (kcal/mol): -1868.8730316691
Atomization energy at 298.15 K (kcal/mol): -1881.099417025
Atomization enthalpy at 298.15 K (kcal/mol): -1891.768325043
Atomization free energy at 298.15 K (kcal/mol): -1739.6670460421