Molecule SMILES: OC1CCCC2COC12
Rotational constants A, B, C (GHz): 2.1249, 1.88021, 1.15269
Dipole moment mu (Debye): 2.7191
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1108.9268
Zero-point vibrational energy (Hartree): 0.185466
Internal energy at 0 K (Hartree): -424.222607
Internal energy at 298.15 K (Hartree): -424.214615
Enthalpy at 298.15 K (Hartree): -424.213671
Free energy at 298.15 K (Hartree): -424.255216
Heat capacity at 298.15 K (cal/mol K): 31.668
Atomization energy at 0 K (kcal/mol): -1984.6660124211
Atomization energy at 298.15 K (kcal/mol): -1998.31496068
Atomization enthalpy at 298.15 K (kcal/mol): -2010.169860708
Atomization free energy at 298.15 K (kcal/mol): -1842.2465697811