Molecule SMILES: COCCOCCCO
Rotational constants A, B, C (GHz): 10.61721, 0.37946, 0.37148
Dipole moment mu (Debye): 1.2468
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 2896.6356
Zero-point vibrational energy (Hartree): 0.202475
Internal energy at 0 K (Hartree): -462.531671
Internal energy at 298.15 K (Hartree): -462.519776
Enthalpy at 298.15 K (Hartree): -462.518832
Free energy at 298.15 K (Hartree): -462.570935
Heat capacity at 298.15 K (cal/mol K): 39.356
Atomization energy at 0 K (kcal/mol): -2041.5879813201
Atomization energy at 298.15 K (kcal/mol): -2054.564239931
Atomization enthalpy at 298.15 K (kcal/mol): -2067.605131969
Atomization free energy at 298.15 K (kcal/mol): -1889.717625631