Molecule SMILES: O1C2C3OC4C=CC13C24
Rotational constants A, B, C (GHz): 3.31973, 2.26999, 1.81242
Dipole moment mu (Debye): 1.3679
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 765.6777
Zero-point vibrational energy (Hartree): 0.114453
Internal energy at 0 K (Hartree): -420.520855
Internal energy at 298.15 K (Hartree): -420.515432
Enthalpy at 298.15 K (Hartree): -420.514488
Free energy at 298.15 K (Hartree): -420.550227
Heat capacity at 298.15 K (cal/mol K): 24.036
Atomization energy at 0 K (kcal/mol): -1545.338176395
Atomization energy at 298.15 K (kcal/mol): -1555.267878811
Atomization enthalpy at 298.15 K (kcal/mol): -1563.564802809
Atomization free energy at 298.15 K (kcal/mol): -1441.000372438