Molecule SMILES: CCCOCCCCO
Rotational constants A, B, C (GHz): 10.77109, 0.36572, 0.35924
Dipole moment mu (Debye): 0.5279
Isotropic polarizability alpha (Bohr^3): 88.24
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3286
Electronic spatial extent r2 (Bohr^2): 3051.7035
Zero-point vibrational energy (Hartree): 0.226366
Internal energy at 0 K (Hartree): -426.621479
Internal energy at 298.15 K (Hartree): -426.609424
Enthalpy at 298.15 K (Hartree): -426.60848
Free energy at 298.15 K (Hartree): -426.6605
Heat capacity at 298.15 K (cal/mol K): 41.091
Atomization energy at 0 K (kcal/mol): -2234.2765424411
Atomization energy at 298.15 K (kcal/mol): -2248.930132609
Atomization enthalpy at 298.15 K (kcal/mol): -2263.157016657
Atomization free energy at 298.15 K (kcal/mol): -2069.138763965