Molecule SMILES: CCCCC1CCO1
Rotational constants A, B, C (GHz): 6.31991, 0.78916, 0.74371
Dipole moment mu (Debye): 1.5844
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0889
HOMO-LUMO gap (Hartree): 0.3293
Electronic spatial extent r2 (Bohr^2): 1606.7569
Zero-point vibrational energy (Hartree): 0.199924
Internal energy at 0 K (Hartree): -350.197065
Internal energy at 298.15 K (Hartree): -350.187723
Enthalpy at 298.15 K (Hartree): -350.186778
Free energy at 298.15 K (Hartree): -350.232157
Heat capacity at 298.15 K (cal/mol K): 33.157
Atomization energy at 0 K (kcal/mol): -2008.8194613401
Atomization energy at 298.15 K (kcal/mol): -2022.5098251931
Atomization enthalpy at 298.15 K (kcal/mol): -2034.957721226
Atomization free energy at 298.15 K (kcal/mol): -1863.970303852