Molecule SMILES: OCC1CCCC11CO1
Rotational constants A, B, C (GHz): 2.20854, 1.43972, 0.97221
Dipole moment mu (Debye): 2.2814
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3296
Electronic spatial extent r2 (Bohr^2): 1254.2699
Zero-point vibrational energy (Hartree): 0.182881
Internal energy at 0 K (Hartree): -424.214839
Internal energy at 298.15 K (Hartree): -424.205918
Enthalpy at 298.15 K (Hartree): -424.204974
Free energy at 298.15 K (Hartree): -424.249085
Heat capacity at 298.15 K (cal/mol K): 33.91
Atomization energy at 0 K (kcal/mol): -1979.7915225091
Atomization energy at 298.15 K (kcal/mol): -1992.857514907
Atomization enthalpy at 298.15 K (kcal/mol): -2004.712414935
Atomization free energy at 298.15 K (kcal/mol): -1838.399312102