Molecule SMILES: OCC1CCC2CC2O1
Rotational constants A, B, C (GHz): 3.21803, 1.1809, 0.9574
Dipole moment mu (Debye): 2.5387
Isotropic polarizability alpha (Bohr^3): 78.22
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1272.0258
Zero-point vibrational energy (Hartree): 0.184132
Internal energy at 0 K (Hartree): -424.215597
Internal energy at 298.15 K (Hartree): -424.207191
Enthalpy at 298.15 K (Hartree): -424.206247
Free energy at 298.15 K (Hartree): -424.248605
Heat capacity at 298.15 K (cal/mol K): 33.011
Atomization energy at 0 K (kcal/mol): -1980.2671743311
Atomization energy at 298.15 K (kcal/mol): -1993.6563338641
Atomization enthalpy at 298.15 K (kcal/mol): -2005.511233892
Atomization free energy at 298.15 K (kcal/mol): -1838.0981077821