Molecule SMILES: C1OC2CCCCC1O2
Rotational constants A, B, C (GHz): 2.31724, 1.94664, 1.43026
Dipole moment mu (Debye): 1.0732
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1007.1465
Zero-point vibrational energy (Hartree): 0.186384
Internal energy at 0 K (Hartree): -424.249
Internal energy at 298.15 K (Hartree): -424.241546
Enthalpy at 298.15 K (Hartree): -424.240602
Free energy at 298.15 K (Hartree): -424.28088
Heat capacity at 298.15 K (cal/mol K): 30.08
Atomization energy at 0 K (kcal/mol): -2001.2278574581
Atomization energy at 298.15 K (kcal/mol): -2015.2144055591
Atomization enthalpy at 298.15 K (kcal/mol): -2027.069305587
Atomization free energy at 298.15 K (kcal/mol): -1858.3509607571