Molecule SMILES: CCCCC1(C)CCO1
Rotational constants A, B, C (GHz): 3.35674, 0.7442, 0.70899
Dipole moment mu (Debye): 1.5333
Isotropic polarizability alpha (Bohr^3): 89.53
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1784.5748
Zero-point vibrational energy (Hartree): 0.227379
Internal energy at 0 K (Hartree): -389.490963
Internal energy at 298.15 K (Hartree): -389.480193
Enthalpy at 298.15 K (Hartree): -389.479249
Free energy at 298.15 K (Hartree): -389.527612
Heat capacity at 298.15 K (cal/mol K): 39.269
Atomization energy at 0 K (kcal/mol): -2289.0524305601
Atomization energy at 298.15 K (kcal/mol): -2304.5129973021
Atomization enthalpy at 298.15 K (kcal/mol): -2318.73988135
Atomization free energy at 298.15 K (kcal/mol): -2122.682224408