Molecule SMILES: OC1CCCC2OCC12
Rotational constants A, B, C (GHz): 2.17772, 1.77405, 1.1215
Dipole moment mu (Debye): 2.7935
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1124.9303
Zero-point vibrational energy (Hartree): 0.184866
Internal energy at 0 K (Hartree): -424.219467
Internal energy at 298.15 K (Hartree): -424.21127
Enthalpy at 298.15 K (Hartree): -424.210326
Free energy at 298.15 K (Hartree): -424.252322
Heat capacity at 298.15 K (cal/mol K): 32.105
Atomization energy at 0 K (kcal/mol): -1982.6956341611
Atomization energy at 298.15 K (kcal/mol): -1996.2159430751
Atomization enthalpy at 298.15 K (kcal/mol): -2008.070843103
Atomization free energy at 298.15 K (kcal/mol): -1840.430558735