Molecule SMILES: OCC1CCOC2CC12
Rotational constants A, B, C (GHz): 2.93451, 1.2337, 0.96113
Dipole moment mu (Debye): 1.9799
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1254.6439
Zero-point vibrational energy (Hartree): 0.183869
Internal energy at 0 K (Hartree): -424.208673
Internal energy at 298.15 K (Hartree): -424.200086
Enthalpy at 298.15 K (Hartree): -424.199142
Free energy at 298.15 K (Hartree): -424.24191
Heat capacity at 298.15 K (cal/mol K): 33.26
Atomization energy at 0 K (kcal/mol): -1975.922302015
Atomization energy at 298.15 K (kcal/mol): -1989.1978824191
Atomization enthalpy at 298.15 K (kcal/mol): -2001.052782447
Atomization free energy at 298.15 K (kcal/mol): -1833.896935027