Molecule SMILES: CC(C)CCCCCO
Rotational constants A, B, C (GHz): 5.43734, 0.41858, 0.40063
Dipole moment mu (Debye): 1.3016
Isotropic polarizability alpha (Bohr^3): 94.12
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3428
Electronic spatial extent r2 (Bohr^2): 2791.4885
Zero-point vibrational energy (Hartree): 0.249808
Internal energy at 0 K (Hartree): -390.703204
Internal energy at 298.15 K (Hartree): -390.690945
Enthalpy at 298.15 K (Hartree): -390.690001
Free energy at 298.15 K (Hartree): -390.74211
Heat capacity at 298.15 K (cal/mol K): 43.366
Atomization energy at 0 K (kcal/mol): -2421.8929483151
Atomization energy at 298.15 K (kcal/mol): -2438.1962596441
Atomization enthalpy at 298.15 K (kcal/mol): -2453.609135702
Atomization free energy at 298.15 K (kcal/mol): -2243.5680682041