Molecule SMILES: C1C2OC34C=CC(C13)C24
Rotational constants A, B, C (GHz): 3.59356, 2.06065, 1.73051
Dipole moment mu (Debye): 1.6127
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 817.0687
Zero-point vibrational energy (Hartree): 0.138771
Internal energy at 0 K (Hartree): -384.60377
Internal energy at 298.15 K (Hartree): -384.598156
Enthalpy at 298.15 K (Hartree): -384.597212
Free energy at 298.15 K (Hartree): -384.63323
Heat capacity at 298.15 K (cal/mol K): 25.388
Atomization energy at 0 K (kcal/mol): -1733.701317979
Atomization energy at 298.15 K (kcal/mol): -1745.288899173
Atomization enthalpy at 298.15 K (kcal/mol): -1754.771815181
Atomization free energy at 298.15 K (kcal/mol): -1616.303796714