Molecule SMILES: OCCC1CCCCO1
Rotational constants A, B, C (GHz): 3.94323, 0.8031, 0.70387
Dipole moment mu (Debye): 2.1485
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1648.3477
Zero-point vibrational energy (Hartree): 0.207013
Internal energy at 0 K (Hartree): -425.438865
Internal energy at 298.15 K (Hartree): -425.42942
Enthalpy at 298.15 K (Hartree): -425.428475
Free energy at 298.15 K (Hartree): -425.47351
Heat capacity at 298.15 K (cal/mol K): 35.628
Atomization energy at 0 K (kcal/mol): -2120.0272338291
Atomization energy at 298.15 K (kcal/mol): -2134.5415169991
Atomization enthalpy at 298.15 K (kcal/mol): -2147.581781528
Atomization free energy at 298.15 K (kcal/mol): -1965.514437741