Molecule SMILES: CCCC(CC)CCO
Rotational constants A, B, C (GHz): 1.55423, 0.85688, 0.588
Dipole moment mu (Debye): 1.3531
Isotropic polarizability alpha (Bohr^3): 93.36
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3418
Electronic spatial extent r2 (Bohr^2): 2015.196
Zero-point vibrational energy (Hartree): 0.249825
Internal energy at 0 K (Hartree): -390.699244
Internal energy at 298.15 K (Hartree): -390.686936
Enthalpy at 298.15 K (Hartree): -390.685992
Free energy at 298.15 K (Hartree): -390.738154
Heat capacity at 298.15 K (cal/mol K): 43.478
Atomization energy at 0 K (kcal/mol): -2419.4080126751
Atomization energy at 298.15 K (kcal/mol): -2435.6805760631
Atomization enthalpy at 298.15 K (kcal/mol): -2451.093452121
Atomization free energy at 298.15 K (kcal/mol): -2241.0856426001