Molecule SMILES: COCCCOCCO
Rotational constants A, B, C (GHz): 6.36765, 0.43044, 0.41461
Dipole moment mu (Debye): 2.9692
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3365
Electronic spatial extent r2 (Bohr^2): 2639.1342
Zero-point vibrational energy (Hartree): 0.203096
Internal energy at 0 K (Hartree): -462.536375
Internal energy at 298.15 K (Hartree): -462.524871
Enthalpy at 298.15 K (Hartree): -462.523926
Free energy at 298.15 K (Hartree): -462.575109
Heat capacity at 298.15 K (cal/mol K): 38.852
Atomization energy at 0 K (kcal/mol): -2044.5397836561
Atomization energy at 298.15 K (kcal/mol): -2057.761398286
Atomization enthalpy at 298.15 K (kcal/mol): -2070.801662815
Atomization free energy at 298.15 K (kcal/mol): -1892.3368481971