Molecule SMILES: CCCCC(C)CCO
Rotational constants A, B, C (GHz): 4.5495, 0.47953, 0.45081
Dipole moment mu (Debye): 1.3188
Isotropic polarizability alpha (Bohr^3): 93.94
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3419
Electronic spatial extent r2 (Bohr^2): 2525.6262
Zero-point vibrational energy (Hartree): 0.249968
Internal energy at 0 K (Hartree): -390.701202
Internal energy at 298.15 K (Hartree): -390.688946
Enthalpy at 298.15 K (Hartree): -390.688002
Free energy at 298.15 K (Hartree): -390.739877
Heat capacity at 298.15 K (cal/mol K): 43.372
Atomization energy at 0 K (kcal/mol): -2420.6366752971
Atomization energy at 298.15 K (kcal/mol): -2436.9418691531
Atomization enthalpy at 298.15 K (kcal/mol): -2452.354745211
Atomization free energy at 298.15 K (kcal/mol): -2242.166840607